Compounds

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
113.05

HBA:
3

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA3353626

Name:
5-(6-(iminio(3-methylbut-2-enylamino)methylamino)hexyl)-4-oxo-1,3,5-triazacShow More⌵

Mol. Formula:
C26H45F6N7O5

M.W.:
649.68

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
116.13

HBA:
3

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA3353625

Name:
5-(6-(iminio(prop-2-ynylamino)methylamino)hexyl)-4-oxo-1,3,5-triazacyclotriShow More⌵

Mol. Formula:
C24H39F6N7O5

M.W.:
619.61

Type:
Small molecule

AlogP:
2.18

Polar Surface Area:
116.13

HBA:
3

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA3353624

Name:
5-(6-((ethylamino)(iminio)methylamino)hexyl)-4-oxo-1,3,5-triazacyclotridecaShow More⌵

Mol. Formula:
C23H41F6N7O5

M.W.:
609.61

Type:
Small molecule

AlogP:
2.57

Polar Surface Area:
116.13

HBA:
3

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3353623

Name:
5-(6-(iminio(2-methylallylamino)methylamino)hexyl)-4-oxo-1,3,5-triazacyclotShow More⌵

Mol. Formula:
C25H43F6N7O5

M.W.:
635.65

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
116.13

HBA:
3

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA3353622

Name:
5-(6-((but-2-enylamino)(iminio)methylamino)hexyl)-4-oxo-1,3,5-triazacyclotrShow More⌵

Mol. Formula:
C25H43F6N7O5

M.W.:
635.65

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
116.13

HBA:
3

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA3353619

Name:
5-(8-((cyclobutylmethylamino)(iminio)methylamino)octyl)-4-oxo-1,3,5-triazacShow More⌵

Mol. Formula:
C28H49F6N7O5

M.W.:
677.73

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
116.13

HBA:
3

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA3353618

Name:
5-(8-((but-2-enylamino)(iminio)methylamino)octyl)-4-oxo-1,3,5-triazacyclotrShow More⌵

Mol. Formula:
C27H47F6N7O5

M.W.:
663.71

Type:
Small molecule

AlogP:
3.91

Polar Surface Area:
116.13

HBA:
3

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA3353616

Name:
6-(amino(iminio)methylamino)-N-(6-((cyclopropylmethylamino)(iminio)methylamShow More⌵

Mol. Formula:
C24H42F9N7O6

M.W.:
695.63

Type:
Small molecule

AlogP:
1.70

Polar Surface Area:
121.84

HBA:
3

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA3353615

Name:
bis(8-((cyclopropylmethylamino)(iminio)methylamino)octyl)ammonium 2,2,2-triShow More⌵

Mol. Formula:
C32H56F9N7O6

M.W.:
805.83

Type:
Small molecule

AlogP:
4.31

Polar Surface Area:
107.85

HBA:
3

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA3353614

Name:
8-(amino(iminio)methylamino)-N-(8-(iminio(prop-2-ynylamino)methylamino)octyShow More⌵

Mol. Formula:
C27H46F9N7O6

M.W.:
735.69

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
121.84

HBA:
3

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3353612

Name:
8-(amino(iminio)methylamino)-N-(8-(iminio(2-methylallylamino)methylamino)ocShow More⌵

Mol. Formula:
C28H50F9N7O6

M.W.:
751.73

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
121.84

HBA:
3

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA2261825

Name:
N-(3,7-dimethyloctyl)-N'-(1-adamantyl)ethane-1,2-diamine hydrochloride

Mol. Formula:
C22H43ClN2

M.W.:
371.05

Type:
Small molecule

AlogP:
4.99

Polar Surface Area:
24.06

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2261824

Name:
N-geranyl-N'-(1-adamantyl)ethane-1,2-diamine hydrochloride

Mol. Formula:
C22H39ClN2

M.W.:
367.02

Type:
Small molecule

AlogP:
4.83

Polar Surface Area:
24.06

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2261823

Name:
N-(3,7,11-trimethyldodecyl)-N'-(2-adamantyl)ethane-1,2-diamine hydrochloridShow More⌵

Mol. Formula:
C27H53ClN2

M.W.:
441.19

Type:
Small molecule

AlogP:
6.65

Polar Surface Area:
24.06

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA2261822

Name:
N-trans-trans farnesyl-N'-(2-adamantyl)ethane-1,2-diamine hydrochloride

Mol. Formula:
C27H47ClN2

M.W.:
435.14

Type:
Small molecule

AlogP:
6.41

Polar Surface Area:
24.06

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA2261821

Name:
N-(3,7-dimethyloctyl)-N'-(2-adamantyl)ethane-1,2-diamine hydrochloride

Mol. Formula:
C22H43ClN2

M.W.:
371.05

Type:
Small molecule

AlogP:
4.84

Polar Surface Area:
24.06

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA570170

Name:
N-Geranyl-N'-(2-adamantyl)ethane-1,2-diamine hydrochloride

Mol. Formula:
C22H39ClN2

M.W.:
367.02

26 activity values