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CHEMBRIDGE-ZINC03001563

 MMsINC code: MMs00750097
Type: Neutral
Formula: C36H30N4O2
SMILES:   O=C(Nc1cc(C)c(cc1)C)c1c2c(ncc1-c1cnc3c(cccc3)c1C(=O)Nc1cc(C)
c(cc1)C)cccc2
InChI:   InChI=1/C36H30N4O2/c1-21-13-15-25(17-23(21)3)39-35(41)33-27-9-5-7-11-31(27)37-19-29(33)30-20-38-32-12-8-6-10-28(32)34(30)36(42)40-26-16-14-22(2)24(4)18-26/h5-20H,1-4H3,(H,39,41)(H,40,42)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.662 g/mol  logS: -10.824  SlogP: 8.18828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191596  Sterimol/B1: 2.33758  Sterimol/B2: 8.04969  Sterimol/B3: 8.07955
  Sterimol/B4: 8.08971  Sterimol/L: 19.3418 
 
 Surface and Volume Properties
  Accessible surface: 866.412  Positive charged surface: 498.061  Negative charged surface: 358.85  Volume: 541
  Hydrophobic surface: 788.837  Hydrophilic surface: 77.575
 
 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.