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PUBCHEM-ZINC01999587

 MMsINC code: MMs02841930
Type: Neutral
Formula: C20H24ClNO2
SMILES:   Clc1cc(ccc1)CCC1N(CCc2c1cc(OC)c(OC)c2)C
InChI:   InChI=1/C20H24ClNO2/c1-22-10-9-15-12-19(23-2)20(24-3)13-17(15)18(22)8-7-14-5-4-6-16(21)11-14/h4-6,11-13,18H,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)=98.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.87 g/mol  logS: -4.30639  SlogP: 4.61444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137865  Sterimol/B1: 2.41102  Sterimol/B2: 3.33849  Sterimol/B3: 4.66581
  Sterimol/B4: 9.45148  Sterimol/L: 16.211 
 
 Surface and Volume Properties
  Accessible surface: 590.054  Positive charged surface: 404.669  Negative charged surface: 185.385  Volume: 342.375
  Hydrophobic surface: 571.731  Hydrophilic surface: 18.323
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02841931
PUBCHEM-ZINC01999587