Compounds

Type:
Unknown

AlogP:
3.37

Polar Surface Area:
32.34

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4531333

Name:
N-((S)-1-(3-(((1R,2R)-2-((3-aminopropylamino)methy
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Mol. Formula:
C24H41N5O3

M.W.:
447.62

Type:
Unknown

AlogP:
0.89

Polar Surface Area:
128.51

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4559471

Name:
(S)-N-(1-(3-(4-(3-aminopropylamino)butylamino)prop
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Mol. Formula:
C24H47N5O2

M.W.:
437.67

Type:
Unknown

AlogP:
2.06

Polar Surface Area:
108.28

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4556075

Name:
(S)-N-(1-(3-(4-(3-aminopropylamino)butylamino)prop
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Mol. Formula:
C26H45N5O3

M.W.:
475.68

Type:
Unknown

AlogP:
1.81

Polar Surface Area:
128.51

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4518954

Name:
N-((S)-1-(3-(((1S,2R)-2-((3-aminopropylamino)methy
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Mol. Formula:
C24H41N5O3

M.W.:
447.62

Type:
Unknown

AlogP:
0.89

Polar Surface Area:
128.51

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4585225

Name:
(S)-N-(1-(3-(4-(3-aminopropylamino)butylamino)prop
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Mol. Formula:
C25H43N5O3

M.W.:
461.65

Type:
Unknown

AlogP:
1.42

Polar Surface Area:
128.51

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4463817

Name:
Aristoteline

Mol. Formula:
C20H26N2

M.W.:
294.44

11 activity values

4 unique targets

Type:
Unknown

AlogP:
4.15

Polar Surface Area:
27.82

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4463134

Name:
(S)-N-(1-(3-(4-(3-aminopropylamino)butylamino)prop
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Mol. Formula:
C25H49N5O2

M.W.:
451.70

Type:
Unknown

AlogP:
2.45

Polar Surface Area:
108.28

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4462550

Name:
(S)-N-(1-(3-(4-(3-aminopropylamino)butylamino)prop
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Mol. Formula:
C28H47N5O2

M.W.:
485.72

Type:
Unknown

AlogP:
2.97

Polar Surface Area:
108.28

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4461511

Name:
Aristoquinoline; 4-((1R,2S,5R)-4,4,8-trimethyl-3-a
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Mol. Formula:
C20H24N2

M.W.:
292.43

11 activity values

4 unique targets

Type:
Unknown

AlogP:
4.63

Polar Surface Area:
24.92

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3982273

Name:
(S)-5-((1-methylpyrrolidin-2-yl)methoxy)biphenyl-3
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Mol. Formula:
C18H21NO3

M.W.:
299.37

3 activity values

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
52.93

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA4562737

Name:
(+/-)-Epibatidine

Mol. Formula:
C11H13ClN2

M.W.:
208.69

3 activity values

Type:
Unknown

AlogP:
2.34

Polar Surface Area:
24.92

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.72

DETAILS

ALA4638732

Name:
(1R,3S,5R)-3-(5-Chloropyridin-3-yloxymethyl)-2-aza
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Mol. Formula:
C11H14Cl2N2O

M.W.:
261.15

13 activity values

6 unique targets

Type:
Unknown

AlogP:
1.86

Polar Surface Area:
34.15

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.85

DETAILS

ALA3746754

Name:
4-benzylidene-1,1-diethylpiperidinium iodide

Mol. Formula:
C16H24IN

M.W.:
357.28

Type:
Small molecule

AlogP:
3.72

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3747239

Name:
1,1-diethyl-4-(phenylamino)piperidinium iodide

Mol. Formula:
C15H25IN2

M.W.:
360.28

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
12.03

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3746170

Name:
4-(3-carbamoylphenyl)-1,1-diethylpiperazin-1-ium i
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Mol. Formula:
C15H24IN3O

M.W.:
389.28

Type:
Small molecule

AlogP:
1.46

Polar Surface Area:
46.33

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA3745917

Name:
4-(4-carbamoylphenyl)-1,1-diethylpiperazin-1-ium i
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Mol. Formula:
C15H24IN3O

M.W.:
389.28

Type:
Small molecule

AlogP:
1.46

Polar Surface Area:
46.33

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA3746950

Name:
1,1-diethyl-4-(3-fluorophenyl)piperazin-1-ium iodi
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Mol. Formula:
C14H22FIN2

M.W.:
364.25

Type:
Small molecule

AlogP:
2.50

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.73

DETAILS

ALA3747156

Name:
1,1-diethyl-4-(4-fluorophenyl)piperazin-1-ium iodi
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Mol. Formula:
C14H22FIN2

M.W.:
364.25

Type:
Small molecule

AlogP:
2.50

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.73

DETAILS

ALA3745846

Name:
1,1-diethyl-4-(3-(trifluoromethyl)phenyl)piperazin
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Mol. Formula:
C15H22F3IN2

M.W.:
414.25