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PUBCHEM-ZINC01615688

 MMsINC code: MMs02816348
Type: Neutral
Formula: C32H27N4O2+
SMILES:   O=C(Nc1ccc(cc1)-c1ncccc1)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1[n+](c
ccc1)CC
InChI:   InChI=1/C32H26N4O2/c1-2-36-22-6-4-8-30(36)24-15-19-28(20-16-24)35-32(38)26-11-9-25(10-12-26)31(37)34-27-17-13-23(14-18-27)29-7-3-5-21-33-29/h3-22H,2H2,1H3,(H,33,34,37)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.594 g/mol  logS: -7.79577  SlogP: 6.494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00532899  Sterimol/B1: 2.36725  Sterimol/B2: 2.49139  Sterimol/B3: 3.50825
  Sterimol/B4: 7.5802  Sterimol/L: 28.9013 
 
 Surface and Volume Properties
  Accessible surface: 835.579  Positive charged surface: 486.751  Negative charged surface: 341.314  Volume: 488.25
  Hydrophobic surface: 703.473  Hydrophilic surface: 132.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.