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CHEMBRIDGE-ZINC02898557

 MMsINC code: MMs00738352
Type: Neutral
Formula: C28H21N3O2
SMILES:   O\1c2c(C=C(/C/1=N\c1ccc(OCC)cc1)c1[nH]c3c(n1)cccc3)c1c(cc2)c
ccc1
InChI:   InChI=1/C28H21N3O2/c1-2-32-20-14-12-19(13-15-20)29-28-23(27-30-24-9-5-6-10-25(24)31-27)17-22-21-8-4-3-7-18(21)11-16-26(22)33-28/h3-17H,2H2,1H3,(H,30,31)/b29-28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.495 g/mol  logS: -8.97411  SlogP: 6.778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803707  Sterimol/B1: 2.49608  Sterimol/B2: 4.6985  Sterimol/B3: 5.09852
  Sterimol/B4: 6.53305  Sterimol/L: 18.6498 
 
 Surface and Volume Properties
  Accessible surface: 658.456  Positive charged surface: 394.047  Negative charged surface: 252.453  Volume: 415.625
  Hydrophobic surface: 572.282  Hydrophilic surface: 86.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.