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CHEMBRIDGE-ZINC03001560

 MMsINC code: MMs00750094
Type: Neutral
Formula: C34H26N4O2
SMILES:   O=C(Nc1ccccc1C)c1c2c(ncc1-c1cnc3c(cccc3)c1C(=O)Nc1ccccc1C)cc
cc2
InChI:   InChI=1/C34H26N4O2/c1-21-11-3-7-15-27(21)37-33(39)31-23-13-5-9-17-29(23)35-19-25(31)26-20-36-30-18-10-6-14-24(30)32(26)34(40)38-28-16-8-4-12-22(28)2/h3-20H,1-2H3,(H,37,39)(H,38,40)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.608 g/mol  logS: -9.24926  SlogP: 7.57144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346474  Sterimol/B1: 4.52875  Sterimol/B2: 6.48698  Sterimol/B3: 7.7688
  Sterimol/B4: 8.55786  Sterimol/L: 16.5583 
 
 Surface and Volume Properties
  Accessible surface: 776.28  Positive charged surface: 433.411  Negative charged surface: 336.638  Volume: 507.75
  Hydrophobic surface: 719.091  Hydrophilic surface: 57.189
 
 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: 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.