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PUBCHEM-ZINC06174149

 MMsINC code: MMs03580304
Type: Neutral
Formula: C28H33N2O2+
SMILES:   O(Cc1[n+](c2c([nH]1)cccc2)CCCOc1cc(ccc1)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C28H32N2O2/c1-21-9-7-10-24(19-21)31-18-8-17-30-26-12-6-5-11-25(26)29-27(30)20-32-23-15-13-22(14-16-23)28(2,3)4/h5-7,9-16,19H,8,17-18,20H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.584 g/mol  logS: -7.86429  SlogP: 6.64222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056466  Sterimol/B1: 2.40361  Sterimol/B2: 2.51066  Sterimol/B3: 5.87262
  Sterimol/B4: 14.1198  Sterimol/L: 18.7608 
 
 Surface and Volume Properties
  Accessible surface: 794.406  Positive charged surface: 513.56  Negative charged surface: 280.846  Volume: 451
  Hydrophobic surface: 683.15  Hydrophilic surface: 111.256
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.