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PUBCHEM-ZINC05789739

 MMsINC code: MMs03386067
Type: Neutral
Formula: C29H35N2O+
SMILES:   O(CCCC[n+]1c2c([nH]c1C(C)c1ccc(cc1)CC(C)C)cccc2)c1ccccc1
InChI:   InChI=1/C29H34N2O/c1-22(2)21-24-15-17-25(18-16-24)23(3)29-30-27-13-7-8-14-28(27)31(29)19-9-10-20-32-26-11-5-4-6-12-26/h4-8,11-18,22-23H,9-10,19-21H2,1-3H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.612 g/mol  logS: -7.77856  SlogP: 6.93127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936611  Sterimol/B1: 3.11997  Sterimol/B2: 3.37066  Sterimol/B3: 5.81185
  Sterimol/B4: 11.3116  Sterimol/L: 19.7985 
 
 Surface and Volume Properties
  Accessible surface: 788.043  Positive charged surface: 512.25  Negative charged surface: 275.793  Volume: 461.75
  Hydrophobic surface: 697.036  Hydrophilic surface: 91.007
 
 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.