Compounds

Type:
Small molecule

AlogP:
2.53

Polar Surface Area:
50.94

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA537628

Name:
4-(aminomethyl)-N-cycloheptylpyridin-3-amine dihydrochloride hydrate

Mol. Formula:
C13H25Cl2N3O

M.W.:
310.27

Type:
Small molecule

AlogP:
2.68

Polar Surface Area:
50.94

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.77

DETAILS

ALA537406

Name:
4-(aminomethyl)-5-[methyl(propyl)-lambda~5~-azanyl]-N-propylpyridin-3-amineShow More⌵

Mol. Formula:
C13H26Cl2N4

M.W.:
309.28

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.21

Polar Surface Area:
54.18

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA537405

Name:
4-(aminomethyl)-N-isopropyl-5-[isopropyl(methyl)-lambda~5~-azanyl]pyridin-3Show More⌵

Mol. Formula:
C13H26Cl2N4

M.W.:
309.29

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.21

Polar Surface Area:
54.18

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA536951

Name:
[3-(benzyloxy)-5-ethoxypyridin-4-yl]methylamine dihydrochloride

Mol. Formula:
C15H20Cl2N2O2

M.W.:
331.24

Type:
Small molecule

AlogP:
2.52

Polar Surface Area:
57.37

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA559376

Name:
4-(aminomethyl)-N,N-dicyclopentylpyridin-3-amine dihydrochloride

Mol. Formula:
C16H27Cl2N3

M.W.:
332.32

Type:
Small molecule

AlogP:
3.23

Polar Surface Area:
42.15

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA536719

Name:
2-{[4-(aminomethyl)-5-(2-hydroxyethoxy)pyridin-3-yl]oxy}ethanol dihydrochloShow More⌵

Mol. Formula:
C10H24Cl2N2O7

M.W.:
355.21

Type:
Small molecule

AlogP:
-0.72

Polar Surface Area:
97.83

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA536484

Name:
4-{[4-(aminomethyl)-5-(4-hydroxybutoxy)pyridin-3-yl]oxy}butan-1-ol dihydrocShow More⌵

Mol. Formula:
C14H26Cl2N2O4

M.W.:
357.28

Type:
Small molecule

AlogP:
0.84

Polar Surface Area:
97.83

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA536263

Name:
C-Pyridin-4-yl-methylamine dihydrochloride

Mol. Formula:
C6H10Cl2N2

M.W.:
181.07

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.54

Polar Surface Area:
38.91

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.57

DETAILS

ALA557160

Name:
4-(aminomethyl)-N-cyclohexylpyridin-3-amine dihydrochloride hydrate

Mol. Formula:
C12H23Cl2N3O

M.W.:
296.24

Type:
Small molecule

AlogP:
2.28

Polar Surface Area:
50.94

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.80

DETAILS

ALA534914

Name:
4-(aminomethyl)-N-methylpyridin-3-amine dihydrochloride

Mol. Formula:
C7H13Cl2N3

M.W.:
210.11

Type:
Small molecule

AlogP:
0.58

Polar Surface Area:
50.94

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.63

DETAILS

ALA557976

Name:
N-[2-(aminomethyl)phenyl]-N-ethylamine dihydrochloride

Mol. Formula:
C9H16Cl2N2

M.W.:
223.15

Type:
Small molecule

AlogP:
1.58

Polar Surface Area:
38.05

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA534467

Name:
4-(aminomethyl)-5-(dimethyl-lambda~5~-azanyl)-N-methylpyridin-3-amine dihydShow More⌵

Mol. Formula:
C9H18Cl2N4

M.W.:
253.18

Type:
Small molecule

AlogP:
0.65

Polar Surface Area:
54.18

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA537845

Name:
4-(aminomethyl)-N-methyl-5-(methyl-lambda~5~-azanyl)pyridin-3-amine dihydroShow More⌵

Mol. Formula:
C8H16Cl2N4

M.W.:
239.15

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
0.62

Polar Surface Area:
62.97

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA537624

Name:
4-(aminomethyl)-N-ethylpyridin-3-amine dihydrochloride

Mol. Formula:
C8H15Cl2N3

M.W.:
224.13

Type:
Small molecule

AlogP:
0.97

Polar Surface Area:
50.94

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.68

DETAILS

ALA537623

Name:
4-(aminomethyl)-N-ethyl-5-[ethyl(methyl)-lambda~5~-azanyl]pyridin-3-amine dShow More⌵

Mol. Formula:
C11H22Cl2N4

M.W.:
281.23

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
54.18

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA537402

Name:
4-(aminomethyl)-N-cyclopentylpyridin-3-amine dihydrochloride

Mol. Formula:
C11H19Cl2N3

M.W.:
264.20