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PUBCHEM-ZINC03686149

 MMsINC code: MMs03041502
Type: Neutral
Formula: C21H25ClN2O
SMILES:   Clc1cc(-c2[nH]c3c(c2CCCCN)c(ccc3C)C)c(OC)cc1
InChI:   InChI=1/C21H25ClN2O/c1-13-7-8-14(2)20-19(13)16(6-4-5-11-23)21(24-20)17-12-15(22)9-10-18(17)25-3/h7-10,12,24H,4-6,11,23H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.897 g/mol  logS: -5.61895  SlogP: 5.39511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259896  Sterimol/B1: 2.97069  Sterimol/B2: 4.1825  Sterimol/B3: 6.7989
  Sterimol/B4: 8.88787  Sterimol/L: 13.8124 
 
 Surface and Volume Properties
  Accessible surface: 641.719  Positive charged surface: 412.375  Negative charged surface: 224.628  Volume: 357.125
  Hydrophobic surface: 557.446  Hydrophilic surface: 84.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs03041503
PUBCHEM-ZINC03686149