Compounds

Type:
Small molecule

AlogP:
6.27

Polar Surface Area:
82.05

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4129742

Name:
N-Geranoyl-N'-senecioylGuanidine

Mol. Formula:
C16H25N3O2

M.W.:
291.40

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
82.05

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4128519

Name:
Dotofide

Mol. Formula:
C21H33N3O2

M.W.:
359.51

Type:
Small molecule

AlogP:
4.23

Polar Surface Area:
82.05

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4126458

Name:
N,N'-DisenecioylGuanidine

Mol. Formula:
C11H17N3O2

M.W.:
223.28

Type:
Small molecule

AlogP:
1.09

Polar Surface Area:
82.05

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4126380

Name:
N,N'-DigeranoylGuanidine

Mol. Formula:
C21H33N3O2

M.W.:
359.51

Type:
Small molecule

AlogP:
4.54

Polar Surface Area:
82.05

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4103408

Name:
(R/S)-N-2-Nitrophenyl-N'-(6-tert-butoxycarbonylamino-3,4-dihydro-2,2-dimethShow More⌵

Mol. Formula:
C23H28N4O6

M.W.:
456.50

Type:
Small molecule

AlogP:
5.37

Polar Surface Area:
131.83

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4102380

Name:
tert-butyl 4-(3-(3-cyanophenyl)ureido)-2,2-dimethylchroman-6-ylcarbamate

Mol. Formula:
C24H28N4O4

M.W.:
436.51

162 activity values

74 unique targets

Type:
Small molecule

AlogP:
5.33

Polar Surface Area:
112.48

HBA:
5

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4099063

Name:
(R/S)-N-3-Cyanophenyl-N'-(6-formamido-3,4-dihydro-2,2-dimethyl-2H-1-benzopyShow More⌵

Mol. Formula:
C20H20N4O3

M.W.:
364.41

3 activity values

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
103.25

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4094692

Name:
(R/S)-N-3-Cyanophenyl-N'-(3,4-dihydro-2,2-dimethyl-2H-1-benzopyran-4-yl)ureShow More⌵

Mol. Formula:
C19H19N3O2

M.W.:
321.38

3 activity values

Type:
Small molecule

AlogP:
3.98

Polar Surface Area:
74.15

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA4094631

Name:
(R/S)-N-3-Trifluoromethylphenyl-N'-(6-tert-butoxycarbonylamino-3,4-dihydro-Show More⌵

Mol. Formula:
C24H28F3N3O4

M.W.:
479.50

Type:
Small molecule

AlogP:
6.48

Polar Surface Area:
88.69

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4092171

Name:
tert-butyl 4-(3-(4-cyanophenyl)ureido)-2,2-dimethylchroman-6-ylcarbamate

Mol. Formula:
C24H28N4O4

M.W.:
436.51

12 activity values

Type:
Small molecule

AlogP:
5.33

Polar Surface Area:
112.48

HBA:
5

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4084417

Name:
(R/S)-N-3-Nitrophenyl-N'-(6-tert-butoxycarbonylamino-3,4-dihydro-2,2-dimethShow More⌵

Mol. Formula:
C23H28N4O6

M.W.:
456.50

Type:
Small molecule

AlogP:
5.37

Polar Surface Area:
131.83

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4074207

Name:
tert-butyl 4-(3-(3-chlorophenyl)ureido)-2,2-dimethylchroman-6-ylcarbamate

Mol. Formula:
C23H28ClN3O4

M.W.:
445.95

12 activity values

Type:
Small molecule

AlogP:
6.11

Polar Surface Area:
88.69

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4072915

Name:
(R/S)-N-3-Cyanophenyl-N'-(6-amino-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran-Show More⌵

Mol. Formula:
C19H20N4O2

M.W.:
336.40

3 activity values

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
100.17

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4072725

Name:
(R/S)-N-4-Trifluoromethylphenyl-N'-(6-tert-butoxycarbonylamino-3,4-dihydro-Show More⌵

Mol. Formula:
C24H28F3N3O4

M.W.:
479.50

Type:
Small molecule

AlogP:
6.48

Polar Surface Area:
88.69

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3415866

Name:
9-benzyl-7-(benzyloxy)-1-methyl-2-(2-oxo-2-phenylethyl)-9H-pyrido[3,4-b]indShow More⌵

Mol. Formula:
C34H29BrN2O2

M.W.:
577.52

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.90

Polar Surface Area:
35.11

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA3415685

Name:
2-Isopentyl-7-(isopentyloxy)-1-methyl-9-propyl-beta-carbolin-2-ium bromide

Mol. Formula:
C24H35BrN2O

M.W.:
447.46

Type:
Small molecule

AlogP:
5.88

Polar Surface Area:
18.04

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3415683

Name:
2-ethyl-7-(isopentyloxy)-1-methyl-9-propyl-beta-carbolin-2-ium bromide

Mol. Formula:
C22H31BrN2O

M.W.:
419.41

Type:
Small molecule

AlogP:
5.25

Polar Surface Area:
18.04

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3415681

Name:
7-(Benzyloxy)-2-isopentyl-1-methyl-9-propyl-beta-carbolin-2-ium bromide

Mol. Formula:
C27H33BrN2O

M.W.:
481.48

Type:
Small molecule

AlogP:
6.43

Polar Surface Area:
18.04

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3319509

Name:
(11R)-13-(N,N,N'-Trimethyethylendiamine)-9alpha-hydroxy-11,13-dihydropartheShow More⌵

Mol. Formula:
C20H34N2O4

M.W.:
366.50