Compounds

Type:
Small molecule

AlogP:
9.54

Polar Surface Area:
92.76

HBA:
6

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA3355097

Name:
4,4'-Di(4-Nitrobenzyl)-19,20,19',20'-tetrahydro-18'-deoxybisnortoxiferiniumShow More⌵

Mol. Formula:
C52H56Br2N6O5

M.W.:
1004.86

Type:
Small molecule

AlogP:
8.51

Polar Surface Area:
112.99

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA3350263

Name:
(Z/E) (6-{bis[3-(1-Benzylidene-3-oxo-1,3-dihydro-isoindol-2-yl)-propyl]-metShow More⌵

Mol. Formula:
C46H56Br2N4O2

M.W.:
856.79

Type:
Small molecule

AlogP:
8.79

Polar Surface Area:
40.62

HBA:
2

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3337867

Name:
4,4'-Diallyl-19,20,19',20'-tetrahydro-18,18'-dideoxybisnortoxiferinium I brShow More⌵

Mol. Formula:
C44H54Br2N4

M.W.:
798.75

3 activity values

Type:
Small molecule

AlogP:
7.69

Polar Surface Area:
6.48

HBA:
2

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3337866

Name:
4,4'-Dimethyl-19,20,19',20'-tetrahydro-18,18'-dideoxybisnortoxiferinium I iShow More⌵

Mol. Formula:
C40H50I2N4

M.W.:
840.68

6 activity values

Type:
Small molecule

AlogP:
6.58

Polar Surface Area:
6.48

HBA:
2

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3337865

Name:
(1R,9Z,11S,13S,17R,25Z,27S,28S,33S,35S,37S,38S)-28,37-diethyl-8,14,24,30-teShow More⌵

Mol. Formula:
C38H44N4

M.W.:
556.80

Type:
Small molecule

AlogP:
6.29

Polar Surface Area:
12.96

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3337863

Name:
4,4'-Diallyl-19,20,19',20'-tetrahydro-18'-deoxybisnortoxiferinium I bromide

Mol. Formula:
C44H54Br2N4O

M.W.:
814.75

Type:
Small molecule

AlogP:
6.66

Polar Surface Area:
26.71

HBA:
3

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3337862

Name:
4,4'-Dimethyl-19,20,19',20'-tetrahydro-18'-dexybisnortoxiferinium I iodide

Mol. Formula:
C40H50I2N4O

M.W.:
856.67

6 activity values

Type:
Small molecule

AlogP:
5.55

Polar Surface Area:
26.71

HBA:
3

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3337861

Name:
2-[(1R,9Z,11S,13S,17R,25Z,27S,28S,33S,35S,37S,38S)-37-ethyl-8,14,24,30-tetrShow More⌵

Mol. Formula:
C38H44N4O

M.W.:
572.80

Type:
Small molecule

AlogP:
5.26

Polar Surface Area:
33.19

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3337860

Name:
(1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-bis[(4-nitrophenyl)meShow More⌵

Mol. Formula:
C51H50Br2N6O6

M.W.:
1002.80

Type:
Small molecule

AlogP:
7.47

Polar Surface Area:
111.22

HBA:
8

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3337859

Name:
(1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-bis(prop-2-en-1-yl)-1Show More⌵

Mol. Formula:
C43H48Br2N4O2

M.W.:
812.69

Type:
Small molecule

AlogP:
5.63

Polar Surface Area:
24.94

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA3337858

Name:
(1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-10,29-dioxa-Show More⌵

Mol. Formula:
C39H44I2N4O2

M.W.:
854.61

Type:
Small molecule

AlogP:
4.51

Polar Surface Area:
24.94

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA3337857

Name:
toxiferine I

Mol. Formula:
C40H46Cl2N4O2

M.W.:
685.74

Type:
Small molecule

AlogP:
4.36

Polar Surface Area:
46.94

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3305985

Name:
alcuronium

Mol. Formula:
C44H50N4O2+2

M.W.:
666.91

72 activity values

60 unique targets

Type:
Small molecule

AlogP:
5.48

Polar Surface Area:
46.94

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

Alcuronium Dichloride

Name:
2-[14,30-diallyl-36-[2-hydroxy-(E)-ethylidene]-14,30-diazonia-8,24-diazaundShow More⌵

Mol. Formula:
C44H50Cl2N4O2

M.W.:
737.82

6 activity values

Type:
Small molecule

AlogP:
5.48

Polar Surface Area:
46.94

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA3037938

Name:
4,4'-Bis(4-methoxybenzyl)caracurinium V Dichloride

Mol. Formula:
C54H58Cl2N4O4

M.W.:
897.99

Type:
Small molecule

AlogP:
7.71

Polar Surface Area:
43.40

HBA:
6

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA2311018

Name:
Caracurine V derivative

Mol. Formula:
C52H54Br2N4O2

M.W.:
926.84

1 activity values

Type:
Small molecule

AlogP:
7.70

Polar Surface Area:
24.94

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA2111531

Name:
(Z/Z) (6-{bis[3-(1-Benzylidene-3-oxo-1,3-dihydro-isoindol-2-yl)-propyl]-metShow More⌵

Mol. Formula:
C46H56Br2N4O2

M.W.:
856.79

Type:
Small molecule

AlogP:
8.79

Polar Surface Area:
40.62

HBA:
2

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA1202151

Name:
(E,E)-4-[(2,6-Dichloro-benzyloxyimino)-methyl]-1-[3-(4-methoxy-phenyl)-3-[PShow More⌵

Mol. Formula:
C21H21Br2Cl2N3O

M.W.:
562.13

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
29.35

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA1202150

Name:
(E,E)-4-[(2,6-Dichloro-benzyloxyimino)-methyl]-1-[3-(4-methoxy-phenyl)-3-[4Show More⌵

Mol. Formula:
C22H20Br2Cl2N4O

M.W.:
587.14