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PUBCHEM-ZINC02952957

 MMsINC code: MMs02965896
Type: Neutral
Formula: C28H26N2O2+2
SMILES:   O=C(c1ccccc1)c1cc[n+](cc1)CCCC[n+]1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C28H26N2O2/c31-27(23-9-3-1-4-10-23)25-13-19-29(20-14-25)17-7-8-18-30-21-15-26(16-22-30)28(32)24-11-5-2-6-12-24/h1-6,9-16,19-22H,7-8,17-18H2/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -4.95134  SlogP: 4.7368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186275  Sterimol/B1: 2.85098  Sterimol/B2: 3.00056  Sterimol/B3: 3.91382
  Sterimol/B4: 7.16232  Sterimol/L: 24.408 
 
 Surface and Volume Properties
  Accessible surface: 759.245  Positive charged surface: 489.263  Negative charged surface: 269.982  Volume: 426.75
  Hydrophobic surface: 623.031  Hydrophilic surface: 136.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.