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NCID-ZINC06003665

 MMsINC code: MMs02515038
Type: Neutral
Formula: C29H32N2O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)\C=C\C(=O)NCc1ccc(cc1)C(=O)NCCC(C)C
InChI:   InChI=1/C29H32N2O3/c1-22(2)18-19-30-29(33)26-13-8-24(9-14-26)20-31-28(32)17-12-23-10-15-27(16-11-23)34-21-25-6-4-3-5-7-25/h3-17,22H,18-21H2,1-2H3,(H,30,33)(H,31,32)/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.586 g/mol  logS: -7.32856  SlogP: 5.9039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247891  Sterimol/B1: 2.13093  Sterimol/B2: 2.72211  Sterimol/B3: 5.8693
  Sterimol/B4: 9.18941  Sterimol/L: 26.7264 
 
 Surface and Volume Properties
  Accessible surface: 879.117  Positive charged surface: 530.836  Negative charged surface: 348.28  Volume: 470.125
  Hydrophobic surface: 727.778  Hydrophilic surface: 151.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.