Compounds

Type:
Unknown

AlogP:
4.27

Polar Surface Area:
45.92

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4580283

Name:
4-[(4-Phenylpiperazin-1-yl)methyl]-9H-xanthen-9-one dihydrochloride

Mol. Formula:
C24H24Cl2N2O2

M.W.:
443.37

Type:
Unknown

AlogP:
4.27

Polar Surface Area:
36.69

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4555540

Name:
3-Chloro-5-[(4-phenylpiperazin-1-yl)methyl-9H-xanthen-9-one dihydrochloride

Mol. Formula:
C24H23Cl3N2O2

M.W.:
477.82

Type:
Unknown

AlogP:
4.92

Polar Surface Area:
36.69

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4541213

Name:
3-chloro-5-((4-methylpiperazin-1-yl)methyl)-9H-xanthen-9-one dihydrochloridShow More⌵

Mol. Formula:
C19H21Cl3N2O2

M.W.:
415.75

3 activity values

2 unique targets

Type:
Unknown

AlogP:
3.35

Polar Surface Area:
36.69

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4535789

Name:
3-Methoxy-5-[(4-phenylpiperazin-1-yl)methyl]-9H-xanthen-9-one dihydrochloriShow More⌵

Mol. Formula:
C25H26Cl2N2O3

M.W.:
473.40

Type:
Unknown

AlogP:
4.28

Polar Surface Area:
45.92

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4516587

Name:
3-Methoxy-5-{{4-[3-(4-methoxyphenoxy)propyl]piperazin-1-yl}methyl}-9H-xanthShow More⌵

Mol. Formula:
C29H34Cl2N2O5

M.W.:
561.51

Type:
Unknown

AlogP:
4.55

Polar Surface Area:
64.38

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4468751

Name:
Ethyl 4-[(9-oxo-9H-xanthen-4-yl)methyl]piperazine-1-carboxylate

Mol. Formula:
C21H22N2O4

M.W.:
366.42

Type:
Unknown

AlogP:
3.22

Polar Surface Area:
62.99

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4458531

Name:
3-chloro-5-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-9H-xanthen-9-one dihyShow More⌵

Mol. Formula:
C20H23Cl3N2O3

M.W.:
445.77

2 activity values

2 unique targets

Type:
Unknown

AlogP:
2.71

Polar Surface Area:
56.92

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4456383

Name:
4-{[4-(2-Methoxyphenyl)piperazin-1-yl]methyl)}-9H-xanthen-9-one hydrochloriShow More⌵

Mol. Formula:
C25H25ClN2O3

M.W.:
436.94

Type:
Unknown

AlogP:
4.28

Polar Surface Area:
45.92

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4454049

Name:
2-Chloro-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-9H-xanthen-9-one dihyShow More⌵

Mol. Formula:
C20H23Cl3N2O3

M.W.:
445.77

Type:
Unknown

AlogP:
2.71

Polar Surface Area:
56.92

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4445552

Name:
6-Chloro-2-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-9H-xanthen-9-one dihyShow More⌵

Mol. Formula:
C20H23Cl3N2O3

M.W.:
445.77

Type:
Unknown

AlogP:
2.71

Polar Surface Area:
56.92

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4438164

Name:
6-methoxy-2-{{4-[3-(4-methoxyphenoxy)propyl]piperazin-1-yl}methyl}-9H-xanthShow More⌵

Mol. Formula:
C29H34Cl2N2O5

M.W.:
561.51

Type:
Unknown

AlogP:
4.55

Polar Surface Area:
64.38

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA2447982

Name:
1-(2-{4-[5-Chloro-3-(4-fluoro-phenyl)-indan-1-yl]-piperazin-1-yl}-ethyl)-pyShow More⌵

Mol. Formula:
C25H31Cl3FN3O

M.W.:
514.90

4 activity values

Type:
Small molecule

AlogP:
4.30

Polar Surface Area:
26.79

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2447981

Name:
3-(2-{4-[5-Chloro-3-(4-fluoro-phenyl)-indan-1-yl]-piperazin-1-yl}-ethyl)-oxShow More⌵

Mol. Formula:
C24H29Cl3FN3O2

M.W.:
516.87

4 activity values

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
36.02

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA2112794

Name:
4-Isopropyl-7-methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-Show More⌵

Mol. Formula:
C30H40N2O7

M.W.:
540.66

Type:
Small molecule

AlogP:
4.68

Polar Surface Area:
43.70

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2112792

Name:
4-Isopropyl-7-methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-Show More⌵

Mol. Formula:
C30H40N2O6

M.W.:
524.66

Type:
Small molecule

AlogP:
5.30

Polar Surface Area:
34.47

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA2112372

Name:
(-)-1-(2-{4-[5-Chloro-3-(4-fluoro-phenyl)-indan-1-yl]-piperazin-1-yl}-ethylShow More⌵

Mol. Formula:
C25H32Cl3FN4S

M.W.:
545.98

9 activity values

Type:
Small molecule

AlogP:
4.66

Polar Surface Area:
22.08

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2111959

Name:
4-Isopropyl-7-methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-Show More⌵

Mol. Formula:
C30H40N2O6

M.W.:
524.66

Type:
Small molecule

AlogP:
5.30

Polar Surface Area:
34.47

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA2111958

Name:
4-Isopropyl-7-methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-Show More⌵

Mol. Formula:
C30H40N2O7

M.W.:
540.66

Type:
Small molecule

AlogP:
4.68

Polar Surface Area:
43.70

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2111567

Name:
(-)-2-{4-[5-Chloro-3-(4-fluoro-phenyl)-indan-1-yl]-piperazin-1-yl}-ethanol Show More⌵

Mol. Formula:
C21H26Cl3FN2O

M.W.:
447.81

12 activity values