Compounds

Type:
Small molecule

AlogP:
4.59

Polar Surface Area:
45.67

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3707025

Name:
2-(4-Methyl-piperazin-1-yl)-6a,10c-dihydro-indeno[1,2,3-de]quinoline-1-carbShow More⌵

Mol. Formula:
C23H23N3O2

M.W.:
373.46

Type:
Small molecule

AlogP:
3.81

Polar Surface Area:
45.67

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3707024

Name:
2-(4-Methyl-piperazin-1-yl)-6a,10c-dihydro-indeno[1,2,3-de]quinoline-1-carbShow More⌵

Mol. Formula:
C27H32N4O

M.W.:
428.58

Type:
Small molecule

AlogP:
4.90

Polar Surface Area:
39.68

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3350309

Name:
1-(1-Aza-bicyclo[2.2.2]oct-3-yl)-3-(2-methoxy-benzoyl)-urea fumarate

Mol. Formula:
C20H25N3O7

M.W.:
419.43

Type:
Small molecule

AlogP:
1.23

Polar Surface Area:
70.67

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA3085040

Name:
5-Chloro-2,2-dimethyl-2,3-dihydro-benzofuran-7-carboxylic acid 8-methyl-8-aShow More⌵

Mol. Formula:
C19H24ClNO3

M.W.:
349.86

15 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.84

Polar Surface Area:
38.77

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2114412

Name:
1-(1-Aza-bicyclo[2.2.2]oct-3-yl)-3-(2-methoxy-benzoyl)-urea fumarate

Mol. Formula:
C20H25N3O7

M.W.:
419.43

Type:
Small molecule

AlogP:
1.23

Polar Surface Area:
70.67

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA2107804

Name:
3,5-Dichloro-benzoic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester (MDL-Show More⌵

Mol. Formula:
C15H17Cl2NO2

M.W.:
314.21

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

cilansetron

Name:
9-Methyl-3-(2-methyl-imidazol-1-ylmethyl)-1,2,3,9-tetrahydro-carbazol-4-one

Mol. Formula:
C20H21N3O

M.W.:
319.41

44 activity values

35 unique targets

Type:
Small molecule

AlogP:
3.54

Polar Surface Area:
39.82

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA2093898

Name:
1-Methyl-1H-indole-3-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide hShow More⌵

Mol. Formula:
C17H22ClN3O

M.W.:
319.84

Type:
Small molecule

AlogP:
2.00

Polar Surface Area:
37.27

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.92

DETAILS

ALA2093061

Name:
3-(4-Amino-5-chloro-2-methoxy-benzoylamino)-1-chloromethyl-1-azonia-bicycloShow More⌵

Mol. Formula:
C16H22Cl2N3O2+

M.W.:
359.28

Type:
Small molecule

AlogP:
2.47

Polar Surface Area:
64.35

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA2093036

Name:
4-Amino-5-chloro-N-(1-ethyl-azepan-3-yl)-2-methoxy-benzamide

Mol. Formula:
C16H24ClN3O2

M.W.:
325.84

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
67.59

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2093035

Name:
5-Chloro-N-(1-ethyl-azepan-3-yl)-2-methoxy-4-methylamino-benzamide

Mol. Formula:
C17H26ClN3O2

M.W.:
339.87

Type:
Small molecule

AlogP:
2.99

Polar Surface Area:
53.60

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA2093034

Name:
4-Amino-5-chloro-N-(1-ethyl-4-methyl-[1,4]diazepan-6-yl)-2-methoxy-benzamidShow More⌵

Mol. Formula:
C16H25ClN4O2

M.W.:
340.86

Type:
Small molecule

AlogP:
1.30

Polar Surface Area:
70.83

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA1788272

Name:
3-(6-Amino-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-1-chloromethyl-1-azonShow More⌵

Mol. Formula:
C20H21ClN3O2+

M.W.:
370.86

Type:
Small molecule

AlogP:
2.82

Polar Surface Area:
63.40

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA1788271

Name:
3-(4-Amino-5-chloro-2-methoxy-benzoylamino)-1-chloromethyl-1-azonia-bicycloShow More⌵

Mol. Formula:
C16H22Cl2N3O2+

M.W.:
359.28

Type:
Small molecule

AlogP:
2.47

Polar Surface Area:
64.35

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1788263

Name:
4-Amino-5-chloro-N-(1-ethyl-azepan-3-yl)-2-methoxy-benzamide

Mol. Formula:
C16H24ClN3O2

M.W.:
325.84

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
67.59

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA1788262

Name:
5-Chloro-N-(1-ethyl-azepan-3-yl)-2-methoxy-4-methylamino-benzamide

Mol. Formula:
C17H26ClN3O2

M.W.:
339.87

Type:
Small molecule

AlogP:
2.99

Polar Surface Area:
53.60

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA1788261

Name:
5-Chloro-N-(1-ethyl-4-methyl-[1,4]diazepan-6-yl)-2-methoxy-4-methylamino-beShow More⌵

Mol. Formula:
C17H27ClN4O2

M.W.:
354.88

Type:
Small molecule

AlogP:
1.76

Polar Surface Area:
56.84

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA1788260

Name:
4-Amino-5-chloro-N-(1-ethyl-4-methyl-[1,4]diazepan-6-yl)-2-methoxy-benzamidShow More⌵

Mol. Formula:
C16H25ClN4O2

M.W.:
340.86

Type:
Small molecule

AlogP:
1.30

Polar Surface Area:
70.83

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA1744070

Name:
3-(6-Amino-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-1-chloromethyl-1-azonShow More⌵

Mol. Formula:
C20H21ClN3O2+

M.W.:
370.86