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PUBCHEM-ZINC06174153

 MMsINC code: MMs03580308
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.105 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: 0.209654  Sterimol/B1: 4.0134  Sterimol/B2: 5.36427  Sterimol/B3: 6.37974
  Sterimol/B4: 8.58955  Sterimol/L: 17.1663 
 
 Surface and Volume Properties
  Accessible surface: 772.281  Positive charged surface: 505.871  Negative charged surface: 266.409  Volume: 464.625
  Hydrophobic surface: 678.604  Hydrophilic surface: 93.677
 
 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.