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ENAMINE-ZINC03252376

 MMsINC code: MMs01331443
Type: Neutral
Formula: C27H38N2O4
SMILES:   o1cccc1C(=O)N1CCN(CC1)C(=O)COc1ccc(cc1C(CC)(C)C)C(CC)(C)C
InChI:   InChI=1/C27H38N2O4/c1-7-26(3,4)20-11-12-22(21(18-20)27(5,6)8-2)33-19-24(30)28-13-15-29(16-14-28)25(31)23-10-9-17-32-23/h9-12,17-18H,7-8,13-16,19H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.611 g/mol  logS: -7.99288  SlogP: 5.0182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318627  Sterimol/B1: 2.56584  Sterimol/B2: 3.43371  Sterimol/B3: 3.97571
  Sterimol/B4: 10.2168  Sterimol/L: 21.4098 
 
 Surface and Volume Properties
  Accessible surface: 769.185  Positive charged surface: 512.196  Negative charged surface: 256.989  Volume: 463.625
  Hydrophobic surface: 601.587  Hydrophilic surface: 167.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.