Compounds

Type:
Small molecule

AlogP:
5.32

Polar Surface Area:
85.45

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA146997

Name:
N-(8-Guanidino-octyl)-N-(1-phenethyl-piperidin-4-y
Show More⌵

Mol. Formula:
C25H43N5O

M.W.:
429.65

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
85.45

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA147044

Name:
N-(6-Guanidino-hexyl)-N-(1-phenethyl-piperidin-4-y
Show More⌵

Mol. Formula:
C23H39N5O

M.W.:
401.60

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
85.45

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA147949

Name:
N-(3-Guanidino-propyl)-N-(1-phenethyl-piperidin-4-
Show More⌵

Mol. Formula:
C20H33N5O

M.W.:
359.52

Type:
Small molecule

AlogP:
1.60

Polar Surface Area:
87.95

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA358089

Name:
N-(2-Guanidino-ethyl)-N-(1-phenethyl-piperidin-4-y
Show More⌵

Mol. Formula:
C19H31N5O

M.W.:
345.49

Type:
Small molecule

AlogP:
1.42

Polar Surface Area:
85.45

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA131222

Name:
2-[1-(2-Benzyl-phenoxy)-ethyl]-4,5-dihydro-1H-imid
Show More⌵

Mol. Formula:
C18H20N2O

M.W.:
280.37

8 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.05

Polar Surface Area:
33.62

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA131775

Name:
2-[1-(Biphenyl-3-yloxy)-ethyl]-4,5-dihydro-1H-imid
Show More⌵

Mol. Formula:
C17H18N2O

M.W.:
266.34

7 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
33.62

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA337945

Name:
2-[1-(Biphenyl-4-yloxy)-ethyl]-4,5-dihydro-1H-imid
Show More⌵

Mol. Formula:
C17H18N2O

M.W.:
266.34

7 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
33.62

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA128168

Name:
2-[1-(Biphenyl-2-yloxy)-ethyl]-4,5-dihydro-1H-imid
Show More⌵

Mol. Formula:
C17H18N2O

M.W.:
266.34

49 activity values

9 unique targets

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
33.62

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA130884

Name:
Biphenyl-2-yl-[1-(4,5-dihydro-1H-imidazol-2-yl)-et
Show More⌵

Mol. Formula:
C17H19N3

M.W.:
265.36

15 activity values

7 unique targets

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
36.42

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA98100

Name:
4-(2-Chloro-phenyl)-1-methyl-1,2,3,6-tetrahydro-py
Show More⌵

Cas Number:
115900-05-5

Mol. Formula:
C12H14ClN

M.W.:
207.70

Type:
Small molecule

AlogP:
3.06

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA98579

Name:
3-(1-Methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-propi
Show More⌵

Mol. Formula:
C9H15NO2

M.W.:
169.22

Type:
Small molecule

AlogP:
1.11

Polar Surface Area:
40.54

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA98048

Name:
4-(3-Bromo-phenyl)-1-methyl-1,2,3,6-tetrahydro-pyr
Show More⌵

Cas Number:
115900-06-6

Mol. Formula:
C12H14BrN

M.W.:
252.16

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA98104

Name:
4-(2,6-Dimethyl-phenyl)-1-methyl-1,2,3,6-tetrahydr
Show More⌵

Mol. Formula:
C14H19N

M.W.:
201.31

Type:
Small molecule

AlogP:
3.02

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA99154

Name:
2-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-ethanol

Cas Number:
129865-48-1

Mol. Formula:
C13H17NO

M.W.:
203.29

Type:
Small molecule

AlogP:
1.77

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.81

DETAILS

ALA98544

Name:
1-Ethyl-1,2,3,6-tetrahydro-pyridine

Cas Number:
6972-40-3

Mol. Formula:
C7H13N

M.W.:
111.19

Type:
Small molecule

AlogP:
1.27

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.46

DETAILS

ALA99320

Name:
4-(2-Fluoro-phenyl)-1-methyl-1,2,3,6-tetrahydro-py
Show More⌵

Cas Number:
75663-55-7

Mol. Formula:
C12H14FN

M.W.:
191.25

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.66

DETAILS

ALA98588

Name:
4-Ethyl-1-methyl-1,2,3,6-tetrahydro-pyridine

Mol. Formula:
C8H15N

M.W.:
125.22