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PUBCHEM-ZINC03642959

 MMsINC code: MMs03032036
Type: Neutral
Formula: C29H38NO2+
SMILES:   O(C(=O)c1ccccc1)C1CC2[N+](C(C1)CC2)(Cc1ccc(cc1)C1CCCCC1)CC
InChI:   InChI=1/C29H38NO2/c1-2-30(21-22-13-15-24(16-14-22)23-9-5-3-6-10-23)26-17-18-27(30)20-28(19-26)32-29(31)25-11-7-4-8-12-25/h4,7-8,11-16,23,26-28H,2-3,5-6,9-10,17-21H2,1H3/q+1/t26-,27+,28+,30+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.628 g/mol  logS: -7.68197  SlogP: 6.8878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777227  Sterimol/B1: 1.969  Sterimol/B2: 2.93298  Sterimol/B3: 5.12383
  Sterimol/B4: 9.37197  Sterimol/L: 19.8709 
 
 Surface and Volume Properties
  Accessible surface: 708.807  Positive charged surface: 487.005  Negative charged surface: 221.801  Volume: 446.625
  Hydrophobic surface: 651.891  Hydrophilic surface: 56.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.