Compounds

Type:
Small molecule

AlogP:
1.50

Polar Surface Area:
71.69

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA4096880

Name:
N-Methyl-N-{3-[6-(morpholin-4-yl)pyridin-3-yl]benzyl}glycinamide (2R,3R)-taShow More⌵

Mol. Formula:
C23H30N4O8

M.W.:
490.51

Type:
Small molecule

AlogP:
1.50

Polar Surface Area:
71.69

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA4068336

Name:
N-Methyl-N-{3-[2-(morpholin-4-yl)pyrimidin-5-yl]benzyl}glycinamide (2R,3R)-Show More⌵

Mol. Formula:
C22H29N5O8

M.W.:
491.50

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
0.90

Polar Surface Area:
84.58

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA2448326

Name:
2-(Dimethyl-phenethyl-silanyl)-ethylamine hydrochloride

Mol. Formula:
C12H22ClNSi

M.W.:
243.85

1 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2390968

Name:
N-[4-(2-{4-[(2-Amino-1H-imidazol-4-yl)ethyl]phenyl}ethyl)thiazol-2-yl]acetaShow More⌵

Mol. Formula:
C18H22ClN5OS

M.W.:
391.93

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
96.69

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2376170

Name:
N-{4-[2-(4-{[Amino(imino)methyl]amino}phenyl)ethyl]-5-[4-(methylsulfanyl)beShow More⌵

Mol. Formula:
C22H25N5OS2

M.W.:
439.61

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
103.89

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA2376169

Name:
N-{4-[2-(4-{[Amino(imino)methyl]amino}phenyl)ethyl]-5-[4-(methylsulfonyl)phShow More⌵

Mol. Formula:
C21H24ClN5O3S2

M.W.:
494.04

Type:
Small molecule

AlogP:
3.26

Polar Surface Area:
138.03

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA2376168

Name:
N-{1-[2-(4-Carbamimidamidophenyl)ethyl]-5-[4-(methylsulfonyl)phenyl]-1H-pyrShow More⌵

Mol. Formula:
C21H25ClN6O3S

M.W.:
476.99

Type:
Small molecule

AlogP:
2.46

Polar Surface Area:
142.96

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA2376167

Name:
N-(1-(4-fluorophenyl)-5-(4-(methylsulfonyl)phenyl)-1H-pyrazol-3-yl)acetamidShow More⌵

Mol. Formula:
C18H16FN3O3S

M.W.:
373.41

Type:
Small molecule

AlogP:
3.04

Polar Surface Area:
81.06

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2376166

Name:
N-(4-[2-(4-{[Amino(imino)methyl]amino}phenyl)ethyl]-5-{4-[(dimethylamino)suShow More⌵

Mol. Formula:
C23H29ClN6O3S2

M.W.:
537.11

Type:
Small molecule

AlogP:
3.03

Polar Surface Area:
141.27

HBA:
6

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA2375367

Name:
N-{4-[2-(4-{[Amino(imino)methyl]amino}phenyl)ethyl]-5-[4-(aminosulfonyl)benShow More⌵

Mol. Formula:
C21H25ClN6O3S2

M.W.:
509.06

Type:
Small molecule

AlogP:
2.43

Polar Surface Area:
164.05

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA2376165

Name:
Methyl 4-({2-(acetylamino)-4-[2-(4-{[amino(imino)methyl]amino}phenyl)ethyl]Show More⌵

Mol. Formula:
C23H26ClN5O3S

M.W.:
488.01

Type:
Small molecule

AlogP:
3.57

Polar Surface Area:
130.19

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA2376164

Name:
N-(4-[2-(4-{[Amino(imino)methyl]amino}phenyl)ethyl]-5-{2-[4-(methylsulfonylShow More⌵

Mol. Formula:
C23H28ClN5O3S2

M.W.:
522.10

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
138.03

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA2376163

Name:
N-{4-[2-(4-{[Amino(imino)methyl]amino}phenyl)ethyl]-5-benzyl-1,3-thiazol-2-Show More⌵

Mol. Formula:
C21H24ClN5OS

M.W.:
429.98

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
103.89

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA2376162

Name:
N-{4-[2-(4-{[Amino(imino)methyl]amino}phenyl)ethyl]-5-[3-(methylsulfonyl)beShow More⌵

Mol. Formula:
C22H25N5O3S2

M.W.:
471.61

Type:
Small molecule

AlogP:
3.19

Polar Surface Area:
138.03

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA553631

Name:
N'-[2-(2-methylphenyl)allyl]hydrazine hydrochloride

Mol. Formula:
C10H15ClN2

M.W.:
198.70

Type:
Small molecule

AlogP:
1.47

Polar Surface Area:
38.05

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.52

DETAILS

ALA540369

Name:
N'-[2-(4-fluorophenyl)allyl]-N'-methylhydrazine hydrochloride

Mol. Formula:
C10H14ClFN2

M.W.:
216.69

Type:
Small molecule

AlogP:
1.64

Polar Surface Area:
29.26

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.57

DETAILS

ALA538327

Name:
N'-[2-(4-fluorophenyl)allyl]-N-ethylhydrazine hydrochloride

Mol. Formula:
C11H16ClFN2

M.W.:
230.71

Type:
Small molecule

AlogP:
1.95

Polar Surface Area:
24.06

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA536740

Name:
N'-[2-(4-fluorophenyl)allyl]-N-benzylhydrazine hydrochloride

Mol. Formula:
C16H18ClFN2

M.W.:
292.79

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
24.06

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA557373

Name:
N'-[2-(4-fluorophenyl)allyl]-N'-ethylhydrazine hydrochloride

Mol. Formula:
C11H16ClFN2

M.W.:
230.71