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COMGENEX-ZINC04930567

 MMsINC code: MMs01171040
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(C)c1cc(ccc1)Cn1cccc1CN(C(=O)c1ccc(cc1)C)C1CCCCC1
InChI:   InChI=1/C27H32N2O2/c1-21-13-15-23(16-14-21)27(30)29(24-9-4-3-5-10-24)20-25-11-7-17-28(25)19-22-8-6-12-26(18-22)31-2/h6-8,11-18,24H,3-5,9-10,19-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=373.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -5.44641  SlogP: 6.36132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14948  Sterimol/B1: 3.78289  Sterimol/B2: 5.53975  Sterimol/B3: 5.73595
  Sterimol/B4: 5.92641  Sterimol/L: 17.8349 
 
 Surface and Volume Properties
  Accessible surface: 681.568  Positive charged surface: 442.83  Negative charged surface: 238.738  Volume: 425
  Hydrophobic surface: 619.684  Hydrophilic surface: 61.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.