Compounds

Type:
Small molecule

AlogP:
0.61

Polar Surface Area:
66.61

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA3330600

Name:
2-(4-(4-(2-(3-fluoropropoxy)phenyl)piperazin-1-yl)butyl)-4-methyl-1,2,4-triShow More⌵

Mol. Formula:
C21H30FN5O3

M.W.:
419.50

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.28

Polar Surface Area:
72.60

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3330599

Name:
2-(4-(4-(2-ethoxyphenyl)piperazin-1-yl)butyl)-4-methyl-1,2,4-triazine-3,5(2Show More⌵

Mol. Formula:
C20H29N5O3

M.W.:
387.48

2 activity values

Type:
Small molecule

AlogP:
0.94

Polar Surface Area:
72.60

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3330598

Name:
2-(4-(4-(2,4-dimethoxyphenyl)piperazin-1-yl)butyl)-4-methyl-1,2,4-triazine-Show More⌵

Mol. Formula:
C20H29N5O4

M.W.:
403.48

2 activity values

Type:
Small molecule

AlogP:
0.56

Polar Surface Area:
81.83

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3330597

Name:
2-(4-(4-(4-methoxyphenyl)piperazin-1-yl)butyl)-4-methyl-1,2,4-triazine-3,5(Show More⌵

Mol. Formula:
C19H27N5O3

M.W.:
373.46

Type:
Small molecule

AlogP:
0.55

Polar Surface Area:
72.60

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2322611

Name:
N-((3S,4S)-4-Benzylpyrrolidin-3-ylmethyl)-N-isopropyl-4-methoxy-3-(3-methoxShow More⌵

Mol. Formula:
C27H39ClN2O4

M.W.:
491.07

23 activity values

13 unique targets

Type:
Small molecule

AlogP:
4.04

Polar Surface Area:
60.03

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2112856

Name:
6-Methoxy-4-methyl-9-methylsulfanyl-3,4,4a,5,10,10a-hexahydro-2H-naphtho[2,Show More⌵

Mol. Formula:
C15H21NO2S

M.W.:
279.41

12 activity values

Type:
Small molecule

AlogP:
2.21

Polar Surface Area:
21.70

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA1774500

Name:
(Z)-2-(11-(3-(4-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piShow More⌵

Mol. Formula:
C29H32N4O5

M.W.:
516.60

9 activity values

6 unique targets

Type:
Small molecule

AlogP:
2.25

Polar Surface Area:
97.01

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA1774490

Name:
5-(3-(4-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-Show More⌵

Mol. Formula:
C27H31N5O5

M.W.:
505.58

8 activity values

Type:
Small molecule

AlogP:
2.02

Polar Surface Area:
100.25

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

Nylidrin Hydrochloride

Name:
4-[1-Hydroxy-2-(1-methyl-3-phenyl-propylamino)-propyl]-phenol hydrochloride

Mol. Formula:
C19H26ClNO2

M.W.:
335.88

39 activity values

21 unique targets

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
52.49

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

Phentolamine Hydrochloride

Name:
3-[(4,5-Dihydro-1H-imidazol-2-ylmethyl)-p-tolyl-amino]-phenol hydrochloride

Mol. Formula:
C17H20ClN3O

M.W.:
317.82

33 activity values

20 unique targets

Type:
Small molecule

AlogP:
2.84

Polar Surface Area:
47.86

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA1203148

Name:
5-{1-Hydroxy-2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-2-methoxy-benzaShow More⌵

Mol. Formula:
C21H28ClN3O4

M.W.:
421.93

Type:
Small molecule

AlogP:
1.66

Polar Surface Area:
88.26

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA1203140

Name:
2-Hydroxy-5-{1-hydroxy-2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-benzaShow More⌵

Mol. Formula:
C20H26ClN3O4

M.W.:
407.90

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
99.26

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA1203139

Name:
2-Hydroxy-5-[1-hydroxy-2-(4-phenyl-piperazin-1-yl)-ethyl]-benzamide hydrochShow More⌵

Mol. Formula:
C19H24ClN3O3

M.W.:
377.87

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.35

Polar Surface Area:
90.03

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA1203138

Name:
2-Hydroxy-5-{1-hydroxy-2-[4-(4-methoxy-phenyl)-piperazin-1-yl]-ethyl}-benzaShow More⌵

Mol. Formula:
C20H27Cl2N3O4

M.W.:
444.36

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
99.26

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA1203126

Name:
2-Ethoxy-5-[1-hydroxy-2-(4-phenyl-piperazin-1-yl)-ethyl]-benzamide hydrochlShow More⌵

Mol. Formula:
C21H28ClN3O3

M.W.:
405.93