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PUBCHEM-ZINC00237004

 MMsINC code: MMs02643413
Type: Neutral
Formula: C19H23ClN2O2
SMILES:   Clc1ccc(N2CCN(CC2)Cc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C19H23ClN2O2/c1-23-18-8-3-15(13-19(18)24-2)14-21-9-11-22(12-10-21)17-6-4-16(20)5-7-17/h3-8,13H,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.858 g/mol  logS: -3.96197  SlogP: 3.9458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125418  Sterimol/B1: 2.16153  Sterimol/B2: 3.45433  Sterimol/B3: 6.33179
  Sterimol/B4: 6.48883  Sterimol/L: 18.2164 
 
 Surface and Volume Properties
  Accessible surface: 614.783  Positive charged surface: 427.94  Negative charged surface: 186.843  Volume: 335.5
  Hydrophobic surface: 577.354  Hydrophilic surface: 37.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02643414
PUBCHEM-ZINC00237004