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ENAMINE-ZINC03254735

 MMsINC code: MMs01332809
Type: Neutral
Formula: C31H28N2O3
SMILES:   o1cccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(Oc2ccc(cc2)C(CC)(C)C)c
c1
InChI:   InChI=1/C31H28N2O3/c1-4-31(2,3)21-11-15-23(16-12-21)36-24-17-13-22(14-18-24)32-30(34)26-20-28(29-10-7-19-35-29)33-27-9-6-5-8-25(26)27/h5-20H,4H2,1-3H3,(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.576 g/mol  logS: -10.2235  SlogP: 8.227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572729  Sterimol/B1: 3.24187  Sterimol/B2: 6.06828  Sterimol/B3: 6.16551
  Sterimol/B4: 6.73077  Sterimol/L: 23.2048 
 
 Surface and Volume Properties
  Accessible surface: 807.237  Positive charged surface: 461.654  Negative charged surface: 340.685  Volume: 472.75
  Hydrophobic surface: 699.637  Hydrophilic surface: 107.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.