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PUBCHEM-ZINC01566239

 MMsINC code: MMs02814652
Type: Neutral
Formula: C35H24N4O3
SMILES:   O=C(N1c2c(N(C(=O)c3ccccc3)C1c1nc3c(n1C(=O)c1ccccc1)cccc3)ccc
c2)c1ccccc1
InChI:   InChI=1/C35H24N4O3/c40-33(24-14-4-1-5-15-24)37-28-21-11-10-20-27(28)36-31(37)32-38(34(41)25-16-6-2-7-17-25)29-22-12-13-23-30(29)39(32)35(42)26-18-8-3-9-19-26/h1-23,32H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=311.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.602 g/mol  logS: -9.21109  SlogP: 6.8263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34776  Sterimol/B1: 4.42876  Sterimol/B2: 4.85213  Sterimol/B3: 5.88913
  Sterimol/B4: 8.32922  Sterimol/L: 14.1891 
 
 Surface and Volume Properties
  Accessible surface: 687.015  Positive charged surface: 374.787  Negative charged surface: 312.227  Volume: 506.75
  Hydrophobic surface: 623.687  Hydrophilic surface: 63.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.