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CHEMDIV-ZINC02027892

 MMsINC code: MMs00869930
Type: Neutral
Formula: C31H20N2O3
SMILES:   O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)C(=O)N(c1cc2c(cc1)cccc2)c1ccc
cc1
InChI:   InChI=1/C31H20N2O3/c34-29(22-15-17-25(18-16-22)33-30(35)27-12-6-7-13-28(27)31(33)36)32(24-10-2-1-3-11-24)26-19-14-21-8-4-5-9-23(21)20-26/h1-20H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.512 g/mol  logS: -9.32433  SlogP: 6.6189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015827  Sterimol/B1: 2.43192  Sterimol/B2: 3.27897  Sterimol/B3: 3.7106
  Sterimol/B4: 8.79848  Sterimol/L: 22.1262 
 
 Surface and Volume Properties
  Accessible surface: 721.898  Positive charged surface: 369.209  Negative charged surface: 341.354  Volume: 438.25
  Hydrophobic surface: 631.133  Hydrophilic surface: 90.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.