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PUBCHEM-ZINC06174151

 MMsINC code: MMs03580306
Type: Neutral
Formula: C29H35N2O+
SMILES:   O(CCC[n+]1c2c([nH]c1C(C)c1ccc(cc1)CC(C)C)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C29H34N2O/c1-21(2)19-24-13-15-25(16-14-24)23(4)29-30-27-11-5-6-12-28(27)31(29)17-8-18-32-26-10-7-9-22(3)20-26/h5-7,9-16,20-21,23H,8,17-19H2,1-4H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.218 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: 0.0552549  Sterimol/B1: 2.41025  Sterimol/B2: 2.45449  Sterimol/B3: 5.79684
  Sterimol/B4: 10.8758  Sterimol/L: 21.7451 
 
 Surface and Volume Properties
  Accessible surface: 793.588  Positive charged surface: 507.17  Negative charged surface: 286.419  Volume: 458.625
  Hydrophobic surface: 699.724  Hydrophilic surface: 93.864
 
 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.