Compounds

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3559530

Name:
1-Benzyl-2-methyl-4-[10-(2-methyl-quinolin-4-ylamino)-decylamino]-quinoliniShow More⌵

Mol. Formula:
C37H45N4+

M.W.:
545.80

2 unique targets

Type:
Small molecule

AlogP:
8.99

Polar Surface Area:
40.83

HBA:
3

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA3559529

Name:
1-(3,5-Dimethoxy-cyclohexylmethyl)-2-methyl-4-[10-(2-methyl-quinolin-4-ylamShow More⌵

Mol. Formula:
C39H49N4+

M.W.:
573.85

2 unique targets

Type:
Small molecule

AlogP:
9.77

Polar Surface Area:
40.83

HBA:
3

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3559528

Name:
1-(3,5-Dimethoxy-cyclohexylmethyl)-2-methyl-4-[10-(2-methyl-quinolin-4-ylamShow More⌵

Mol. Formula:
C39H49N4O2+

M.W.:
605.85

2 unique targets

Type:
Small molecule

AlogP:
9.00

Polar Surface Area:
59.29

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA1203927

Name:
6,7-dimethoxy-2-methyl-1-propyl-1,2,3,4-tetrahydroisoquinoline hydrochloridShow More⌵

Mol. Formula:
C15H24ClNO2

M.W.:
285.81

Type:
Small molecule

AlogP:
3.03

Polar Surface Area:
21.70

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

Pancuronium dibromide

Name:
Pancuranium

Mol. Formula:
C35H60Br2N2O4

M.W.:
732.68

23 activity values

16 unique targets

Type:
Small molecule

AlogP:
6.11

Polar Surface Area:
52.60

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA1180184

Name:
1,6-diazonia-14,19-diazapentacyclo[18.6.2.26,13.07,12.021,26]triaconta-1(26Show More⌵

Mol. Formula:
C26H30N4+2

M.W.:
398.55

Type:
Small molecule

AlogP:
4.67

Polar Surface Area:
31.82

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA611481

Name:
1-(3,4-Dimethoxy-benzyl)-8-methoxy-2-methyl-1,2,3,4-tetrahydro-isoquinoliniShow More⌵

Mol. Formula:
C20H25NO3

M.W.:
327.42

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
30.93

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA244261

Name:
1,1'-(p-xylene-alpha,alpha'-diyl)-bis(2-methyl-6,7,8-trimethoxyisoquinoliniShow More⌵

Mol. Formula:
C34H38I2N2O6

M.W.:
824.49

Type:
Small molecule

AlogP:
4.88

Polar Surface Area:
63.14

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA397282

Name:
1,1'-(m-xylene-alpha,alpha'-diyl)-bis(2-methyl-6,7,8-trimethoxyisoquinoliniShow More⌵

Mol. Formula:
C34H38I2N2O6

M.W.:
824.49

Type:
Small molecule

AlogP:
4.88

Polar Surface Area:
63.14

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA395568

Name:
1,1'-(o-xylene-alpha,alpha'-diyl)-bis(2-methyl-6,7,8-trimethoxyisoquinoliniShow More⌵

Mol. Formula:
C34H38I2N2O6

M.W.:
824.49

Type:
Small molecule

AlogP:
4.88

Polar Surface Area:
63.14

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA241953

Name:
1,1'-(p-xylene-alpha,alpha'-diyl)-bis(6,7-dimethoxy-2-methylisoquinolinium)Show More⌵

Mol. Formula:
C32H34I2N2O4

M.W.:
764.44

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
44.68

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA241952

Name:
1,1'-(m-xylene-alpha,alpha'-diyl)-bis(6,7-dimethoxy-2-methylisoquinolinium)Show More⌵

Mol. Formula:
C32H34I2N2O4

M.W.:
764.44

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
44.68

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA394773

Name:
1,1'-(o-xylene-alpha,alpha'-diyl)-bis(6,7-dimethoxy-2-methylisoquinolinium)Show More⌵

Mol. Formula:
C32H34I2N2O4

M.W.:
764.44

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
44.68

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA241951

Name:
1,1'-(p-xylene-alpha,alpha'-diyl)-bis(2-methylisoquinolinium) diiodide

Mol. Formula:
C28H26I2N2

M.W.:
644.34

Type:
Small molecule

AlogP:
4.82

Polar Surface Area:
7.76

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA242791

Name:
1,1'-(m-xylene-alpha,alpha'-diyl)-bis(2-methylisoquinolinium) diiodide

Mol. Formula:
C28H26I2N2

M.W.:
644.34

Type:
Small molecule

AlogP:
4.82

Polar Surface Area:
7.76

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA390924

Name:
1,1'-(o-xylene-alpha,alpha'-diyl)-bis(2-methylisoquinolinium) diiodide

Mol. Formula:
C28H26I2N2

M.W.:
644.34

Type:
Small molecule

AlogP:
4.82

Polar Surface Area:
7.76

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA242790

Name:
1,1'-(butane-1,4-diyl)-bis(2-methyl-6,7,8-trimethoxyisoquinolinium) diiodidShow More⌵

Mol. Formula:
C30H38I2N2O6

M.W.:
776.45

Type:
Small molecule

AlogP:
4.26

Polar Surface Area:
63.14

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA242789

Name:
1,1'-(propane-1,3-diyl)-bis(2-methyl-6,7,8-trimethoxyisoquinolinium) diiodiShow More⌵

Mol. Formula:
C29H36I2N2O6

M.W.:
762.42

Type:
Small molecule

AlogP:
3.87

Polar Surface Area:
63.14

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA242579

Name:
1,1'-(pentane-1,5-diyl)-bis(6,7-dimethoxy-2-methylisoquinolinium) diiodide

Mol. Formula:
C29H36I2N2O4

M.W.:
730.43