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PUBCHEM-ZINC06066447

 MMsINC code: MMs03519426
Type: Neutral
Formula: C27H28N3O2+
SMILES:   O(CCC[n+]1c2c([nH]c1C1CC(=O)N(C1)c1cc(ccc1)C)cccc2)c1ccccc1
InChI:   InChI=1/C27H27N3O2/c1-20-9-7-10-22(17-20)30-19-21(18-26(30)31)27-28-24-13-5-6-14-25(24)29(27)15-8-16-32-23-11-3-2-4-12-23/h2-7,9-14,17,21H,8,15-16,18-19H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3169 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: 0.0908412  Sterimol/B1: 3.40375  Sterimol/B2: 3.6562  Sterimol/B3: 5.60296
  Sterimol/B4: 11.5566  Sterimol/L: 18.7254 
 
 Surface and Volume Properties
  Accessible surface: 753.303  Positive charged surface: 462.708  Negative charged surface: 290.595  Volume: 430.5
  Hydrophobic surface: 673.778  Hydrophilic surface: 79.525
 
 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.