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PUBCHEM-ZINC06064687

 MMsINC code: MMs03519153
Type: Neutral
Formula: C27H28N3O2+
SMILES:   O(CCC[n+]1c2c([nH]c1C1CC(=O)N(C1)c1ccc(cc1)C)cccc2)c1ccccc1
InChI:   InChI=1/C27H27N3O2/c1-20-12-14-22(15-13-20)30-19-21(18-26(30)31)27-28-24-10-5-6-11-25(24)29(27)16-7-17-32-23-8-3-2-4-9-23/h2-6,8-15,21H,7,16-19H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.54 g/mol  logS: -5.85722  SlogP: 5.01982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906132  Sterimol/B1: 3.03593  Sterimol/B2: 3.72676  Sterimol/B3: 5.78726
  Sterimol/B4: 11.4588  Sterimol/L: 18.9762 
 
 Surface and Volume Properties
  Accessible surface: 750.749  Positive charged surface: 458.625  Negative charged surface: 292.123  Volume: 427.25
  Hydrophobic surface: 672.18  Hydrophilic surface: 78.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.