Compounds

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

ALA4562737

Name:
(+/-)-Epibatidine

Mol. Formula:
C11H13ClN2

M.W.:
208.69

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

ALA4559471

Name:
(S)-N-(1-(3-(4-(3-aminopropylamino)butylamino)propylamino)-3-cyclohexyl-1-oShow More⌵

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)propylamino)-3-(4-hydroxyphenShow More⌵

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

ALA4531333

Name:
N-((S)-1-(3-(((1R,2R)-2-((3-aminopropylamino)methyl)cyclopropyl)methylaminoShow More⌵

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

ALA4518954

Name:
N-((S)-1-(3-(((1S,2R)-2-((3-aminopropylamino)methyl)cyclopropyl)methylaminoShow More⌵

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

ALA4474412

Name:
Aristone

Mol. Formula:
C20H24N2O

M.W.:
308.43

10 activity values

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

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)propylamino)-3-cyclohexyl-1-oShow More⌵

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)propylamino)-3-cyclohexyl-1-oShow More⌵

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-azabicyclo[3.3.1]non-7-en-Show More⌵

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

ALA4454232

Name:
(S)-N-(1-(3-(4-(3-aminopropylamino)butylamino)propylamino)-3-cyclohexyl-1-oShow More⌵

Mol. Formula:
C26H45N5O2

M.W.:
459.68

Type:
Unknown

AlogP:
2.57

Polar Surface Area:
108.28

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4443845

Name:
(S)-N-(1-(3-(4-(3-aminopropylamino)butylamino)propylamino)-3-cyclohexyl-1-oShow More⌵

Mol. Formula:
C27H53N5O2

M.W.:
479.75

Type:
Unknown

AlogP:
3.23

Polar Surface Area:
108.28

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4440025

Name:
(2S)-N-(3-(4-(3-aminopropylamino)butylamino)propyl)-2-(2-(bicyclo[2.2.1]hepShow More⌵

Mol. Formula:
C28H53N5O2

M.W.:
491.77

Type:
Unknown

AlogP:
3.08

Polar Surface Area:
108.28

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4438684

Name:
(S)-3-(4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl)quinuclidin

Mol. Formula:
C15H17FN4

M.W.:
272.33

8 activity values

6 unique targets

Type:
Unknown

AlogP:
2.35

Polar Surface Area:
33.95

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4210672

Name:
6'-Fluoro-1-methyl-5'-phenyl-1,2,5,6-tetrahydro-3,3'-bipyridine

Mol. Formula:
C17H17FN2

M.W.:
268.33

8 activity values

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
16.13

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3982273

Name:
(S)-5-((1-methylpyrrolidin-2-yl)methoxy)biphenyl-3,4'-diol

Mol. Formula:
C18H21NO3

M.W.:
299.37

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

ALA3952327

Name:
(S)-3-bromo-5-((1-methylpyrrolidin-2-yl)methoxy)phenol

Mol. Formula:
C12H16BrNO2

M.W.:
286.17

Type:
Small molecule

AlogP:
2.63

Polar Surface Area:
32.70

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.93

DETAILS

ALA3928806

Name:
(S)-5-((1-methylpyrrolidin-2-yl)methoxy)biphenyl-3-ol

Mol. Formula:
C18H21NO2

M.W.:
283.37