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PUBCHEM-ZINC01999653

 MMsINC code: MMs02841996
Type: Neutral
Formula: C20H23Cl2NO2
SMILES:   Clc1cccc(Cl)c1CCC1N(CCc2c1cc(OC)c(OC)c2)C
InChI:   InChI=1/C20H23Cl2NO2/c1-23-10-9-13-11-19(24-2)20(25-3)12-15(13)18(23)8-7-14-16(21)5-4-6-17(14)22/h4-6,11-12,18H,7-10H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.315 g/mol  logS: -5.04068  SlogP: 5.26784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138081  Sterimol/B1: 2.40857  Sterimol/B2: 3.34907  Sterimol/B3: 4.63762
  Sterimol/B4: 9.41365  Sterimol/L: 15.3564 
 
 Surface and Volume Properties
  Accessible surface: 577.152  Positive charged surface: 393.794  Negative charged surface: 183.359  Volume: 355
  Hydrophobic surface: 558.588  Hydrophilic surface: 18.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs02841997
PUBCHEM-ZINC01999653