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PUBCHEM-ZINC05832842

 MMsINC code: MMs03406376
Type: Neutral
Formula: C20H24ClN2O+
SMILES:   Clc1ccc(OCC[n+]2c3c([nH]c2CC(C)(C)C)cccc3)cc1
InChI:   InChI=1/C20H23ClN2O/c1-20(2,3)14-19-22-17-6-4-5-7-18(17)23(19)12-13-24-16-10-8-15(21)9-11-16/h4-11H,12-14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.878 g/mol  logS: -5.99293  SlogP: 5.04277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110124  Sterimol/B1: 3.4309  Sterimol/B2: 3.84143  Sterimol/B3: 4.06052
  Sterimol/B4: 8.58437  Sterimol/L: 16.2058 
 
 Surface and Volume Properties
  Accessible surface: 617.536  Positive charged surface: 349.614  Negative charged surface: 267.922  Volume: 341.25
  Hydrophobic surface: 532.421  Hydrophilic surface: 85.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.