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PUBCHEM-ZINC06167867

 MMsINC code: MMs03576511
Type: Neutral
Formula: C29H35N2O+
SMILES:   O(CCC[n+]1c2c([nH]c1C(C)c1ccc(cc1)CC(C)C)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C29H34N2O/c1-21(2)20-24-12-14-25(15-13-24)23(4)29-30-27-8-5-6-9-28(27)31(29)18-7-19-32-26-16-10-22(3)11-17-26/h5-6,8-17,21,23H,7,18-20H2,1-4H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.612 g/mol  logS: -8.05071  SlogP: 6.84959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178422  Sterimol/B1: 4.53885  Sterimol/B2: 5.06297  Sterimol/B3: 5.10513
  Sterimol/B4: 9.77164  Sterimol/L: 17.6236 
 
 Surface and Volume Properties
  Accessible surface: 753.905  Positive charged surface: 496.052  Negative charged surface: 257.853  Volume: 460.875
  Hydrophobic surface: 669.546  Hydrophilic surface: 84.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.