Compounds

Type:
Small molecule

AlogP:
5.45

Polar Surface Area:
3.24

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA545724

Name:
6-(4-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinolShow More⌵

Mol. Formula:
C20H21ClN2S

M.W.:
356.92

Type:
Small molecule

AlogP:
4.56

Polar Surface Area:
27.03

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA157923

Name:
7-{4-[4-(2-Chloro-phenyl)-piperazin-1-yl]-butoxy}-3,4-dihydro-1H-quinolin-2Show More⌵

Mol. Formula:
C23H28ClN3O2

M.W.:
413.95

6 activity values

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA158986

Name:
7-{4-[4-(3-Chloro-phenyl)-piperazin-1-yl]-butoxy}-3,4-dihydro-1H-quinolin-2Show More⌵

Mol. Formula:
C23H28ClN3O2

M.W.:
413.95

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA161135

Name:
7-{4-[4-(3,5-Dichloro-phenyl)-piperazin-1-yl]-butoxy}-3,4-dihydro-1H-quinolShow More⌵

Mol. Formula:
C23H27Cl2N3O2

M.W.:
448.39

3 unique targets

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA157810

Name:
7-{4-[4-(2-Bromo-3-chloro-phenyl)-piperazin-1-yl]-butoxy}-3,4-dihydro-1H-quShow More⌵

Mol. Formula:
C23H27BrClN3O2

M.W.:
492.85

Type:
Small molecule

AlogP:
4.97

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

7-(4-(4-(2,3-Dichlorophenyl)piperazin-1-yl)butoxy)quinolin-2(1H)-one

Name:
7-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-butoxy}-1H-quinolin-2-one

Mol. Formula:
C23H25Cl2N3O2

M.W.:
446.38

10 activity values

5 unique targets

Type:
Small molecule

AlogP:
5.23

Polar Surface Area:
48.83

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA158690

Name:
7-{4-[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-butoxy}-1H-quinolin-2-one

Mol. Formula:
C25H31N3O2

M.W.:
405.54

5 activity values

Type:
Small molecule

AlogP:
4.54

Polar Surface Area:
48.83

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA161850

Name:
7-{4-[4-(2-Ethoxy-phenyl)-piperazin-1-yl]-butoxy}-1H-quinolin-2-one

Mol. Formula:
C25H31N3O3

M.W.:
421.54

3 unique targets

Type:
Small molecule

AlogP:
4.32

Polar Surface Area:
58.06

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA160524

Name:
7-{4-[4-(3-Bromo-2-methyl-phenyl)-piperazin-1-yl]-butoxy}-3,4-dihydro-1H-quShow More⌵

Mol. Formula:
C24H30BrN3O2

M.W.:
472.43

3 unique targets

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA346229

Name:
7-{3-[4-(3-Chloro-2-methyl-phenyl)-piperazin-1-yl]-propoxy}-3,4-dihydro-1H-Show More⌵

Mol. Formula:
C23H28ClN3O2

M.W.:
413.95

Type:
Small molecule

AlogP:
4.12

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA160363

Name:
7-{4-[4-(3-Bromo-2-methyl-phenyl)-piperazin-1-yl]-butoxy}-1H-quinolin-2-one

Mol. Formula:
C24H28BrN3O2

M.W.:
470.41

Type:
Small molecule

AlogP:
4.99

Polar Surface Area:
48.83

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

OPC 14714

Name:
7-{4-[4-(2-Bromo-phenyl)-piperazin-1-yl]-butoxy}-3,4-dihydro-1H-quinolin-2-Show More⌵

Mol. Formula:
C23H28BrN3O2

M.W.:
458.40

Type:
Small molecule

AlogP:
4.32

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA160630

Name:
7-{4-[4-(2-Fluoro-phenyl)-piperazin-1-yl]-butoxy}-3,4-dihydro-1H-quinolin-2Show More⌵

Mol. Formula:
C23H28FN3O2

M.W.:
397.49

6 activity values

Type:
Small molecule

AlogP:
3.69

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA346129

Name:
7-[4-(4-o-Tolyl-piperazin-1-yl)-butoxy]-3,4-dihydro-1H-quinolin-2-one

Mol. Formula:
C24H31N3O2

M.W.:
393.53

6 activity values

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA443034

Name:
7-{4-[4-(2-Ethoxy-phenyl)-piperazin-1-yl]-butoxy}-3,4-dihydro-1H-quinolin-2Show More⌵

Mol. Formula:
C25H33N3O3

M.W.:
423.56

10 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
54.04

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA160209

Name:
7-{4-[4-(2-Chloro-3-methyl-phenyl)-piperazin-1-yl]-butoxy}-3,4-dihydro-1H-qShow More⌵

Mol. Formula:
C24H30ClN3O2

M.W.:
427.98

5 activity values

Type:
Small molecule

AlogP:
4.51

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA160296

Name:
7-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butoxy}-3,4-dihydro-1H-quinolin-Show More⌵

Mol. Formula:
C24H31N3O3

M.W.:
409.53

8 activity values

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
54.04

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA161444

Name:
7-{4-[4-(2,5-Dichloro-phenyl)-piperazin-1-yl]-butoxy}-3,4-dihydro-1H-quinolShow More⌵

Mol. Formula:
C23H27Cl2N3O2

M.W.:
448.39

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA160720

Name:
7-{4-[4-(2,3-Dibromo-phenyl)-piperazin-1-yl]-butoxy}-3,4-dihydro-1H-quinoliShow More⌵

Mol. Formula:
C23H27Br2N3O2

M.W.:
537.30