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NCID-ZINC05662681

 MMsINC code: MMs02483678
Type: Neutral
Formula: C36H24N2
SMILES:   n1c2c(nc3c1cccc3)C(=C(c1ccccc1)c1ccccc1)C2=C(c1ccccc1)c1cccc
c1
InChI:   InChI=1/C36H24N2/c1-5-15-25(16-6-1)31(26-17-7-2-8-18-26)33-34(36-35(33)37-29-23-13-14-24-30(29)38-36)32(27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-24H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=302.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.602 g/mol  logS: -9.20748  SlogP: 8.19618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250399  Sterimol/B1: 2.42718  Sterimol/B2: 3.21304  Sterimol/B3: 7.17618
  Sterimol/B4: 12.8607  Sterimol/L: 16.0063 
 
 Surface and Volume Properties
  Accessible surface: 752.167  Positive charged surface: 439.217  Negative charged surface: 312.951  Volume: 486.75
  Hydrophobic surface: 711.451  Hydrophilic surface: 40.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.