Compounds

Type:
Small molecule

AlogP:
1.77

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.61

DETAILS

ALA2262088

Name:
1-(4-benzylpiperidin-1-yl)-ethyl acetate

Mol. Formula:
C16H23NO2

M.W.:
261.36

Type:
Small molecule

AlogP:
2.85

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2262087

Name:
1-(furan-2-ylamino)ethyl acetate

Mol. Formula:
C8H11NO3

M.W.:
169.18

Type:
Small molecule

AlogP:
1.60

Polar Surface Area:
51.47

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA2262086

Name:
1-(2-methylpiperidin-1-yl)ethanol

Mol. Formula:
C8H17NO

M.W.:
143.23

Type:
Small molecule

AlogP:
1.20

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.60

DETAILS

ALA2262085

Name:
1-(4-benzylpiperidin-1-yl)ethanol

Mol. Formula:
C14H21NO

M.W.:
219.33

Type:
Small molecule

AlogP:
2.28

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.84

DETAILS

ALA2262084

Name:
1-(furan-2-ylamino)ethanol

Mol. Formula:
C6H9NO2

M.W.:
127.14

Type:
Small molecule

AlogP:
1.03

Polar Surface Area:
45.40

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.58

DETAILS

ALA2262083

Name:
2-(4-methylpiperazin-1-yl)cyclohexyl acetate

Mol. Formula:
C13H24N2O2

M.W.:
240.35

Type:
Small molecule

AlogP:
1.11

Polar Surface Area:
32.78

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA2261814

Name:
2-morpholinocyclohexyl acetate

Mol. Formula:
C12H21NO3

M.W.:
227.30

Type:
Small molecule

AlogP:
1.19

Polar Surface Area:
38.77

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2261813

Name:
2-(4-benzylpiperidin-1-yl)cyclohexyl acetate

Mol. Formula:
C20H29NO2

M.W.:
315.46

Type:
Small molecule

AlogP:
3.82

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2261812

Name:
2-(piperidin-1-yl)cyclohexyl acetate

Mol. Formula:
C13H23NO2

M.W.:
225.33

Type:
Small molecule

AlogP:
2.35

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.68

DETAILS

ALA2261811

Name:
2-(phenylamino)cyclohexyl acetate

Mol. Formula:
C14H19NO2

M.W.:
233.31

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
38.33

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.82

DETAILS

ALA2261810

Name:
2-(4-Benzylpiperidin-1-yl)-cyclo-octanol

Mol. Formula:
C19H29NO

M.W.:
287.45

Type:
Small molecule

AlogP:
3.63

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2261809

Name:
2-(4-methylpiperazin-1-yl)cyclohexanol

Mol. Formula:
C11H22N2O

M.W.:
198.31

Type:
Small molecule

AlogP:
0.54

Polar Surface Area:
26.71

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

ALA2261808

Name:
2-morpholinocyclohexanol

Mol. Formula:
C10H19NO2

M.W.:
185.27

Type:
Small molecule

AlogP:
0.62

Polar Surface Area:
32.70

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.65

DETAILS

ALA2261807

Name:
2-(phenylamino)cyclohexanol

Mol. Formula:
C12H17NO

M.W.:
191.27

Type:
Small molecule

AlogP:
2.40

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.75

DETAILS

ALA2046986

Name:
N-(3-chloro-4-(4-(trifluoromethylthio)phenylamino)phenyl)-2-hydroxy-5-nitroShow More⌵

Mol. Formula:
C20H13ClF3N3O4S

M.W.:
483.86

Type:
Small molecule

AlogP:
6.56

Polar Surface Area:
104.50

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA346208

Name:
[5-(4-Fluoro-benzoylamino)-1H-benzoimidazol-2-yl]-carbamic acid methyl esteShow More⌵

Mol. Formula:
C16H13FN4O3

M.W.:
328.30

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
96.11

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA152975

Name:
[5-(Piperazine-1-carbonyl)-1H-benzoimidazol-2-yl]-carbamic acid methyl esteShow More⌵

Mol. Formula:
C14H17N5O3

M.W.:
303.32

Type:
Small molecule

AlogP:
0.79

Polar Surface Area:
99.35

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA151025

Name:
[5-(4-Dimethylcarbamoyl-piperazine-1-carbonyl)-1H-benzoimidazol-2-yl]-carbaShow More⌵

Mol. Formula:
C17H22N6O4

M.W.:
374.40

Type:
Small molecule

AlogP:
1.18

Polar Surface Area:
110.87

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA107859

Name:
(1E)-N-ethyl-N'-[(1E)-1-(ethylamino)propylidene]propanehydrazonamide; 2-hydShow More⌵

Mol. Formula:
C16H30N4O7

M.W.:
390.44