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ENAMINE-ZINC03371944
MMsINC code: MMs01402386
Type:
Neutral
Formula:
C
2
4
H
3
2
N
3
O
3
+
SMILES:
O1CCOc2c1cc(NC(=O)CNc1ccccc1C[NH+](C)C1CCCCC1)cc2
InChI:
InChI=1/C24H31N3O3/c1-27(20-8-3-2-4-9-20)17-18-7-5-6-10-21(18)25-16-24(28)26-19-11-12-22-23(15-19)30-14-13-29-22/h5-7,10-12,15,20,25H,2-4,8-9,13-14,16-17H2,1H3,(H,26,28)/p+1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=87.4589 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 410.538 g/mol
logS: -4.74557
SlogP: 3.1222
Reactive groups: 0
Topological Properties
Globularity: 0.0541061
Sterimol/B1: 2.16679
Sterimol/B2: 5.14576
Sterimol/B3: 6.09285
Sterimol/B4: 7.42114
Sterimol/L: 18.1793
Surface and Volume Properties
Accessible surface: 679.251
Positive charged surface: 514.137
Negative charged surface: 165.113
Volume: 418.875
Hydrophobic surface: 596.926
Hydrophilic surface: 82.325
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 1
Chiral centers: 0
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
MMs01402387
ENAMINE-ZINC03371944