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ENAMINE-ZINC03288435

 MMsINC code: MMs01351812
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)CC(=O)N1CCCCC1CC
InChI:   InChI=1/C24H30N2O3/c1-3-17-8-6-7-13-26(17)22(27)15-29-24(28)23-18-9-4-5-10-20(18)25-21-12-11-16(2)14-19(21)23/h4-5,9-10,16-17H,3,6-8,11-15H2,1-2H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -5.30889  SlogP: 4.30744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117373  Sterimol/B1: 2.49925  Sterimol/B2: 6.05677  Sterimol/B3: 7.27082
  Sterimol/B4: 7.35636  Sterimol/L: 16.038 
 
 Surface and Volume Properties
  Accessible surface: 697.399  Positive charged surface: 481.537  Negative charged surface: 209.887  Volume: 393
  Hydrophobic surface: 586.187  Hydrophilic surface: 111.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.