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CHEMBRIDGE-ZINC02990409

 MMsINC code: MMs00746961
Type: Neutral
Formula: C31H27N3O2
SMILES:   O=C(N\C(=C\c1cc2c3c(n(c2cc1)C)cccc3)\C(=O)NC(C)c1ccccc1)c1cc
ccc1
InChI:   InChI=1/C31H27N3O2/c1-21(23-11-5-3-6-12-23)32-31(36)27(33-30(35)24-13-7-4-8-14-24)20-22-17-18-29-26(19-22)25-15-9-10-16-28(25)34(29)2/h3-21H,1-2H3,(H,32,36)(H,33,35)/b27-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.576 g/mol  logS: -8.16855  SlogP: 6.4345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354794  Sterimol/B1: 2.15352  Sterimol/B2: 2.40271  Sterimol/B3: 4.91452
  Sterimol/B4: 10.4625  Sterimol/L: 20.824 
 
 Surface and Volume Properties
  Accessible surface: 777.652  Positive charged surface: 435.912  Negative charged surface: 330.85  Volume: 471.875
  Hydrophobic surface: 705.303  Hydrophilic surface: 72.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.