Compounds

Type:
---

AlogP:
2.67

Polar Surface Area:
92.43

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5219061

Name:
6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N4-(1-naphthyl)-1,3,5-triazineShow More⌵

Mol. Formula:
C24H24FN7

M.W.:
429.50

4 activity values

Type:
---

AlogP:
3.81

Polar Surface Area:
83.20

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3353077

Name:
N,N'-(3,3'-(1,4-diazepane-1,4-diyl)bis(propane-3,1-diyl))bis(3,4,5-trimethoShow More⌵

Mol. Formula:
C31H46N4O8

M.W.:
602.73

Type:
Small molecule

AlogP:
2.69

Polar Surface Area:
120.06

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA3353076

Name:
3-(4-benzyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate

Mol. Formula:
C25H34N2O5

M.W.:
442.56

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
60.47

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3353075

Name:
3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate

Mol. Formula:
C25H32N2O6

M.W.:
456.54

Type:
Small molecule

AlogP:
3.11

Polar Surface Area:
77.54

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3353074

Name:
3-(4-(2-(3,4,5-trimethoxybenzoyloxy)ethyl)-1,4-diazepan-1-yl)propyl 3,4,5-tShow More⌵

Mol. Formula:
C30H42N2O10

M.W.:
590.67

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
114.46

HBA:
12

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3353073

Name:
3,3'-(2,2-dimethylpiperazine-1,4-diyl)bis(propane-3,1-diyl)bis(3,4,5-trimetShow More⌵

Mol. Formula:
C32H46N2O10

M.W.:
618.72

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
114.46

HBA:
12

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA3353072

Name:
Rac-4,4'-(2,5-dimethylpiperazine-1,4-diyl)bis(butane-4,1-diyl)bis(3,4,5-triShow More⌵

Mol. Formula:
C34H50N2O10

M.W.:
646.78

Type:
Small molecule

AlogP:
4.71

Polar Surface Area:
114.46

HBA:
12

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA3353071

Name:
4,4'-(piperazine-1,4-diyl)bis(butane-4,1-diyl)bis(3,4,5-trimethoxybenzoate)

Mol. Formula:
C32H46N2O10

M.W.:
618.72

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
114.46

HBA:
12

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3353070

Name:
3,3'-(piperazine-1,4-diyl)bis(propane-3,1-diyl)bis(3,4,5-trimethoxybenzoateShow More⌵

Mol. Formula:
C30H42N2O10

M.W.:
590.67

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
114.46

HBA:
12

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3353069

Name:
2,2'-(piperazine-1,4-diyl)bis(ethane-2,1-diyl)bis(3,4,5-trimethoxybenzoate)

Mol. Formula:
C28H38N2O10

M.W.:
562.62

Type:
Small molecule

AlogP:
2.37

Polar Surface Area:
114.46

HBA:
12

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA610047

Name:
2-(6-Benzylsulfanyl-8-pentylamino-purin-9-yl)-5-hydroxymethyl-tetrahydro-fuShow More⌵

Mol. Formula:
C22H29N5O4S

M.W.:
459.57

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
125.55

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA609662

Name:
2-(6-Benzylsulfanyl-8-methylamino-purin-9-yl)-5-hydroxymethyl-tetrahydro-fuShow More⌵

Mol. Formula:
C18H21N5O4S

M.W.:
403.46

Type:
Small molecule

AlogP:
0.77

Polar Surface Area:
125.55

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA609378

Name:
2-(6-Benzylsulfanyl-8-propylamino-purin-9-yl)-5-hydroxymethyl-tetrahydro-fuShow More⌵

Mol. Formula:
C20H25N5O4S

M.W.:
431.52

Type:
Small molecule

AlogP:
1.55

Polar Surface Area:
125.55

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA609377

Name:
2-(6-Benzylsulfanyl-8-ethylamino-purin-9-yl)-5-hydroxymethyl-tetrahydro-furShow More⌵

Mol. Formula:
C19H23N5O4S

M.W.:
417.49

Type:
Small molecule

AlogP:
1.16

Polar Surface Area:
125.55

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA609376

Name:
2-(6-Benzylsulfanyl-8-pyrrolidin-1-yl-purin-9-yl)-5-hydroxymethyl-tetrahydrShow More⌵

Mol. Formula:
C21H25N5O4S

M.W.:
443.53

Type:
Small molecule

AlogP:
1.33

Polar Surface Area:
116.76

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA610237

Name:
2-(6-Benzylsulfanyl-8-morpholin-4-yl-purin-9-yl)-5-hydroxymethyl-tetrahydroShow More⌵

Mol. Formula:
C21H25N5O5S

M.W.:
459.53