Compounds

ALA1161007

Name:
(S)-2-[(1R,4S)-4,7,7-Trimethyl-3-oxo-bicyclo[2.2.1]hept-(2E)-ylidenemethyl]Show More⌵

Mol. Formula:
C15H23NO

M.W.:
233.35

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.69

Polar Surface Area:
29.10

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

ALA1161006

Name:
2-[(1R,4S)-4,7,7-Trimethyl-3-oxo-bicyclo[2.2.1]hept-(2E)-ylidenemethyl]-pipShow More⌵

Mol. Formula:
C16H25NO

M.W.:
247.38

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
29.10

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA609407

Name:
1-Methyl-2-[2-oxo-cyclohex-(Z)-ylidenemethyl]-piperidinium

Mol. Formula:
C13H21NO

M.W.:
207.32

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.62

DETAILS

ALA609406

Name:
(S)-1-Methyl-2-[3-methyl-2-oxo-cyclohex-(E)-ylidenemethyl]-pyrrolidinium

Mol. Formula:
C13H21NO

M.W.:
207.32

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.40

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.62

DETAILS

ALA609404

Name:
1-Methyl-2-(2-oxo-piperidin-1-ylmethyl)-piperidinium

Mol. Formula:
C12H22N2O

M.W.:
210.32

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.48

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA609403

Name:
1-Methyl-2-[1-oxo-3,4-dihydro-1H-naphthalen-(2E)-ylidenemethyl]-piperidiniuShow More⌵

Mol. Formula:
C17H21NO

M.W.:
255.36

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.23

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA609146

Name:
1-Methyl-2-[2-oxo-3,4-dihydro-2H-naphthalen-(1E)-ylidenemethyl]-piperidiniuShow More⌵

Mol. Formula:
C17H21NO

M.W.:
255.36

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.07

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA609145

Name:
(S)-1-Methyl-2-[2-oxo-cyclohex-(E)-ylidenemethyl]-pyrrolidinium

Mol. Formula:
C12H19NO

M.W.:
193.29

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.15

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.59

DETAILS

ALA609144

Name:
(S)-1-Methyl-2-[2-oxo-cyclopent-(E)-ylidenemethyl]-pyrrolidinium

Mol. Formula:
C11H17NO

M.W.:
179.26

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.76

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.57

DETAILS

ALA609143

Name:
2-[2-(4-Chloro-phenyl)-2-oxo-ethyl]-1-methyl-piperidinium

Mol. Formula:
C14H18ClNO

M.W.:
251.76

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA609142

Name:
1'-Methyl-2-oxo-[1,3']bipyrrolidinyl-1'-ium

Mol. Formula:
C9H16N2O

M.W.:
168.24

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.31

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA609141

Name:
1-Methyl-2-((E)-2-methyl-3-oxo-pent-1-enyl)-piperidinium

Mol. Formula:
C12H21NO

M.W.:
195.31

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.40

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA612097

Name:
1-Methyl-2-[2-oxo-3,4-dihydro-2H-naphthalen-(1Z)-ylidenemethyl]-piperidiniuShow More⌵

Mol. Formula:
C17H21NO

M.W.:
255.36

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.07

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA612095

Name:
2-[1-[1-methyl-(2R)-tetrahydro-1H-2-pyrroliumyl]-(E)-methylidene]-6-[1-[1-mShow More⌵

Mol. Formula:
C18H28N2O

M.W.:
288.44

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.78

Polar Surface Area:
23.55

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.73

DETAILS

ALA612094

Name:
(S)-1-Methyl-2-(2-oxo-pyrrolidin-1-ylmethyl)-pyrrolidinium

Mol. Formula:
C10H18N2O

M.W.:
182.27

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.70

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.63

DETAILS

ALA612093

Name:
(S)-1-Methyl-2-[3-methyl-2-oxo-cyclohex-(Z)-ylidenemethyl]-pyrrolidinium

Mol. Formula:
C13H21NO

M.W.:
207.32

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.40

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.62

DETAILS

ALA612092

Name:
(S)-1-Methyl-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-bicyclo[2.2.1]hept-(2E)-ylideShow More⌵

Mol. Formula:
C16H25NO

M.W.:
247.38

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.03

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA612091

Name:
1-Methyl-2-[2-oxo-cyclohex-(E)-ylidenemethyl]-piperidinium

Mol. Formula:
C13H21NO

M.W.:
207.32

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.62

DETAILS

ALA609402

Name:
(S)-1-Methyl-2-(2-oxo-piperidin-1-ylmethyl)-pyrrolidinium

Mol. Formula:
C11H20N2O

M.W.:
196.29

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.09

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.66

DETAILS

ALA609401

Name:
1-Methyl-2-(2-oxo-pyrrolidin-1-ylmethyl)-piperidinium

Mol. Formula:
C11H20N2O

M.W.:
196.29

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.09

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.66

DETAILS