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NCID-ZINC01600320

 MMsINC code: MMs02253492
Type: Neutral
Formula: C32H26N6
SMILES:   n1c(NCc2ccccc2)c2nc(c(nc2nc1NCc1ccccc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C32H26N6/c1-5-13-23(14-6-1)21-33-30-29-31(38-32(37-30)34-22-24-15-7-2-8-16-24)36-28(26-19-11-4-12-20-26)27(35-29)25-17-9-3-10-18-25/h1-20H,21-22H2,(H2,33,34,36,37,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.602 g/mol  logS: -9.65608  SlogP: 7.5108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594066  Sterimol/B1: 2.44949  Sterimol/B2: 3.613  Sterimol/B3: 3.91871
  Sterimol/B4: 14.9627  Sterimol/L: 20.1668 
 
 Surface and Volume Properties
  Accessible surface: 854.642  Positive charged surface: 520.105  Negative charged surface: 330.214  Volume: 494.875
  Hydrophobic surface: 742.942  Hydrophilic surface: 111.7
 
 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: 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.