ALA4294966Name:
5-Ethyl-3-(3-nitrooxy-propyl)-adamantan-1-ylamineMol. Formula:
C15H26N2O3M.W.:
282.38Type:
Small moleculeAlogP:
3.05Polar Surface Area:
78.39HBA:
4HBD:
1#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.46DETAILS
Type:
Small moleculeAlogP:
2.42Polar Surface Area:
78.39HBA:
4HBD:
1#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.62DETAILS
Type:
Small moleculeAlogP:
2.66Polar Surface Area:
78.39HBA:
4HBD:
1#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.61DETAILS
Type:
Small moleculeAlogP:
1.63Polar Surface Area:
78.39HBA:
4HBD:
1#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.57DETAILS
ALA4288443Name:
5-Ethyl-3-(2-methyl-3-nitrooxy-propyl)-adamantan-1-ylamineMol. Formula:
C16H28N2O3M.W.:
296.41Type:
Small moleculeAlogP:
3.30Polar Surface Area:
78.39HBA:
4HBD:
1#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.60DETAILS- ALA4287361
Name:
3,5-Bis-(2-methyl-3-nitrooxy-propyl)-adamantan-1-ylamineMol. Formula:
C18H31N3O6M.W.:
385.46Type:
Small moleculeAlogP:
3.12Polar Surface Area:
130.76HBA:
7HBD:
1#RO5 Violations:
---#Rotatable Bonds:
10Passes Ro3:
NQED Weighted:
0.45DETAILS - ALA4287053
Name:
5-Methyl-3-(3-nitrooxy-propyl)-adamantan-1-ylamineMol. Formula:
C14H24N2O3M.W.:
268.36Type:
Small moleculeAlogP:
2.66Polar Surface Area:
78.39HBA:
4HBD:
1#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.47DETAILS -
Type:
Small moleculeAlogP:
1.85Polar Surface Area:
130.76HBA:
7HBD:
1#RO5 Violations:
---#Rotatable Bonds:
8Passes Ro3:
NQED Weighted:
0.53DETAILS - ALA4284753
Name:
5-Ethyl-3-(2-nitrooxy-propyl)-adamantan-1-ylamineMol. Formula:
C15H26N2O3M.W.:
282.38Type:
Small moleculeAlogP:
3.05Polar Surface Area:
78.39HBA:
4HBD:
1#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.62DETAILS -
Type:
Small moleculeAlogP:
2.27Polar Surface Area:
78.39HBA:
4HBD:
1#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.62DETAILS -
Type:
Small moleculeAlogP:
1.88Polar Surface Area:
78.39HBA:
4HBD:
1#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.60DETAILS -
Type:
Small moleculeAlogP:
1.07Polar Surface Area:
130.76HBA:
7HBD:
1#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.57DETAILS -
Type:
Small moleculeAlogP:
2.02Polar Surface Area:
78.39HBA:
4HBD:
1#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.60DETAILS - ALA4277137
Name:
3,5-Bis-(3-nitrooxy-propyl)-adamantan-1-ylamineMol. Formula:
C16H27N3O6M.W.:
357.41Type:
Small moleculeAlogP:
2.63Polar Surface Area:
130.76HBA:
7HBD:
1#RO5 Violations:
---#Rotatable Bonds:
10Passes Ro3:
NQED Weighted:
0.36DETAILS - ALA4276812
Name:
3-(3-Nitrooxy-propyl)-5-propyl-adamantan-1-ylamineMol. Formula:
C16H28N2O3M.W.:
296.41Type:
Small moleculeAlogP:
3.44Polar Surface Area:
78.39HBA:
4HBD:
1#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.44DETAILS - ALA4276706
Name:
3,5-Bis-(2-nitrooxy-propyl)-adamantan-1-ylamineMol. Formula:
C16H27N3O6M.W.:
357.41Type:
Small moleculeAlogP:
2.63Polar Surface Area:
130.76HBA:
7HBD:
1#RO5 Violations:
---#Rotatable Bonds:
8Passes Ro3:
NQED Weighted:
0.52DETAILS - ALA4174941
Name:
(Z)-5-(2-(Dimethylamino)benzylidene)thiazolidine-2,4-dioneMol. Formula:
C12H12N2O2SM.W.:
248.31Type:
Small moleculeAlogP:
2.08Polar Surface Area:
49.41HBA:
4HBD:
1#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.81DETAILS - ALA4166399
Name:
(Z)-5-(Benzothiophen-2-ylmethylene)thiazolidine-2,4-dioneMol. Formula:
C12H7NO2S2M.W.:
261.33Type:
Small moleculeAlogP:
3.23Polar Surface Area:
46.17HBA:
4HBD:
1#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.80DETAILS - ALA4164291
Name:
(Z)-5-(3-(Dimethylamino)benzylidene)thiazolidine-2,4-dioneMol. Formula:
C12H12N2O2SM.W.:
248.31Type:
Small moleculeAlogP:
2.08Polar Surface Area:
49.41HBA:
4HBD:
1#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.81DETAILS - ALA4160653
Name:
(Z)-5-((5-Methoxy-1-methyl-1H-indol-3-yl)methylene)-thiazolidine-2,4-dioneMol. Formula:
C14H12N2O3SM.W.:
288.33Type:
Small moleculeAlogP:
2.51Polar Surface Area:
60.33HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.86DETAILS
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