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Compounds

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  1. ALA5281385

    Name:
    (+-)-epsilon-Viniferin

    Mol. Formula:
    C28H22O6

    M.W.:
    454.48

    Type:
    ---

    AlogP:
    5.65

    Polar Surface Area:
    110.38

    HBA:
    6

    HBD:
    5

    #RO5 Violations:
    1

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.25

    DETAILS
  2. ALA5269130

    Name:
    5-(6-acetoxy-2-(4-acetoxyphenyl)-4-(4-acetoxystyryl)-2,3-dihydrobenzofuran-Show More⌵

    Mol. Formula:
    C38H32O11

    M.W.:
    664.66

    Type:
    ---

    AlogP:
    6.75

    Polar Surface Area:
    140.73

    HBA:
    11

    HBD:
    ---

    #RO5 Violations:
    3

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.11

    DETAILS
  3. ALA5094177

    Name:
    2-((4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)methyl)-4-(methyl(2-(mShow More⌵

    Mol. Formula:
    C32H41ClN6

    M.W.:
    545.18

    3  activity values

    3   unique targets

    Type:
    Unknown

    AlogP:
    4.71

    Polar Surface Area:
    48.78

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.36

    DETAILS
  4. ALA5093188

    Name:
    (R)-2-((4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)methyl)-4-((2-(dimShow More⌵

    Mol. Formula:
    C30H36ClN5

    M.W.:
    502.11

    3  activity values

    3   unique targets

    Type:
    Unknown

    AlogP:
    5.12

    Polar Surface Area:
    36.75

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.41

    DETAILS
  5. ALA5092164

    Name:
    2-((4-benzhydrylpiperazin-1-yl)methyl)-4-((2-(dimethylamino)ethyl)(methyl)aShow More⌵

    Mol. Formula:
    C30H37N5

    M.W.:
    467.66

    3  activity values

    3   unique targets

    Type:
    Unknown

    AlogP:
    4.46

    Polar Surface Area:
    36.75

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.46

    DETAILS
  6. ALA5091946

    Name:
    4-(3-(1H-imidazol-1-yl)propylamino)-2-((4-((4-chlorophenyl)(phenyl)methyl)pShow More⌵

    Mol. Formula:
    C31H33ClN6

    M.W.:
    525.10

    3  activity values

    3   unique targets

    Type:
    Unknown

    AlogP:
    5.82

    Polar Surface Area:
    60.12

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  7. ALA5091541

    Name:
    4-(2-methoxyethoxy)-2-((4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methyl)Show More⌵

    Mol. Formula:
    C22H24F3N3O2

    M.W.:
    419.45

    2  activity values

    2   unique targets

    Type:
    Unknown

    AlogP:
    3.92

    Polar Surface Area:
    48.73

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.64

    DETAILS
  8. ALA5089898

    Name:
    (S)-2-((4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)methyl)-4-((2-(dimShow More⌵

    Mol. Formula:
    C30H36ClN5

    M.W.:
    502.11

    3  activity values

    3   unique targets

    Type:
    Unknown

    AlogP:
    5.12

    Polar Surface Area:
    36.75

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.41

    DETAILS
  9. ALA5089550

    Name:
    2-((4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)methyl)-4-((2-(dimethylaminShow More⌵

    Mol. Formula:
    C30H35F2N5

    M.W.:
    503.64

    4  activity values

    4   unique targets

    Type:
    Unknown

    AlogP:
    4.74

    Polar Surface Area:
    36.75

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.42

    DETAILS
  10. ALA5088770

    Name:
    2-((4-(4-fluorobenzoyl)piperazin-1-yl)methyl)-4-(4-methyl-1,4-diazepan-1-ylShow More⌵

    Mol. Formula:
    C25H30FN5O

    M.W.:
    435.55

    2  activity values

    2   unique targets

    Type:
    Unknown

    AlogP:
    2.80

    Polar Surface Area:
    53.82

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.74

    DETAILS
  11. ALA5087903

    Name:
    2-((4-(4-chlorobenzoyl)piperazin-1-yl)methyl)-4-(4-methyl-1,4-diazepan-1-ylShow More⌵

    Mol. Formula:
    C25H30ClN5O

    M.W.:
    452.00

    2  activity values

    2   unique targets

    Type:
    Unknown

    AlogP:
    3.31

    Polar Surface Area:
    53.82

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.71

    DETAILS
  12. ALA5085921

    Name:
    2-((4-(bis(4-chlorophenyl)methyl)piperazin-1-yl)methyl)-4-((2-(dimethylaminShow More⌵

    Mol. Formula:
    C30H35Cl2N5

    M.W.:
    536.55

    3  activity values

    3   unique targets

    Type:
    Unknown

    AlogP:
    5.77

    Polar Surface Area:
    36.75

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  13. ALA5085146

    Name:
    2-((4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)methyl)-4-(2-methoxyethoxy)Show More⌵

    Mol. Formula:
    C28H29F2N3O2

    M.W.:
    477.56

    2  activity values

    2   unique targets

    Type:
    Unknown

    AlogP:
    4.77

    Polar Surface Area:
    48.73

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.42

    DETAILS
  14. ALA5084859

    Name:
    4-(3-(1H-imidazol-1-yl)propylamino)-2-((4-(bis(4-fluorophenyl)methyl)piperaShow More⌵

    Mol. Formula:
    C31H32F2N6

    M.W.:
    526.64

    3  activity values

    3   unique targets

    Type:
    Unknown

    AlogP:
    5.44

    Polar Surface Area:
    60.12

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.28

    DETAILS
  15. ALA5084608

    Name:
    2-((4-(4-chlorobenzoyl)piperazin-1-yl)methyl)-4-((2-(dimethylamino)ethyl)(mShow More⌵

    Mol. Formula:
    C24H30ClN5O

    M.W.:
    439.99

    2  activity values

    2   unique targets

    Type:
    Unknown

    AlogP:
    3.17

    Polar Surface Area:
    53.82

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.66

    DETAILS
  16. ALA5081997

    Name:
    2-((4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)methyl)-4-((2-((2-(dimShow More⌵

    Mol. Formula:
    C33H43ClN6

    M.W.:
    559.20

    3  activity values

    3   unique targets

    Type:
    Unknown

    AlogP:
    5.05

    Polar Surface Area:
    39.99

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.31

    DETAILS
  17. ALA5081228

    Name:
    (S)-2-((4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)methyl)-4-(4-methyShow More⌵

    Mol. Formula:
    C31H36ClN5

    M.W.:
    514.12

    3  activity values

    3   unique targets

    Type:
    Unknown

    AlogP:
    5.26

    Polar Surface Area:
    36.75

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.45

    DETAILS
  18. ALA5080317

    Name:
    N1-(3-((4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)methyl)-4-(trifluoShow More⌵

    Mol. Formula:
    C30H36ClF3N4

    M.W.:
    545.09

    3  activity values

    3   unique targets

    Type:
    Unknown

    AlogP:
    6.26

    Polar Surface Area:
    12.96

    HBA:
    4

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.31

    DETAILS
  19. ALA5079487

    Name:
    2-((4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)methyl)-4-((2-(dimethyShow More⌵

    Mol. Formula:
    C30H36ClN5

    M.W.:
    502.11

    13  activity values

    4   unique targets

    Type:
    Unknown

    AlogP:
    5.12

    Polar Surface Area:
    36.75

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.41

    DETAILS
  20. ALA5079063

    Name:
    1-(3-((4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)methyl)-4-(trifluoromethShow More⌵

    Mol. Formula:
    C31H35F5N4

    M.W.:
    558.64

    3  activity values

    3   unique targets

    Type:
    Unknown

    AlogP:
    6.03

    Polar Surface Area:
    12.96

    HBA:
    4

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.34

    DETAILS
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