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CHEMBRIDGE-ZINC04988315

 MMsINC code: MMs00820671
Type: Neutral
Formula: C18H21Cl2NO2
SMILES:   Clc1cccc(Cl)c1CN(CCc1cc(OC)c(OC)cc1)C
InChI:   InChI=1/C18H21Cl2NO2/c1-21(12-14-15(19)5-4-6-16(14)20)10-9-13-7-8-17(22-2)18(11-13)23-3/h4-8,11H,9-10,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.277 g/mol  logS: -4.65504  SlogP: 4.95147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346861  Sterimol/B1: 2.39181  Sterimol/B2: 3.05509  Sterimol/B3: 3.99453
  Sterimol/B4: 7.28975  Sterimol/L: 18.3061 
 
 Surface and Volume Properties
  Accessible surface: 599.432  Positive charged surface: 384.546  Negative charged surface: 214.887  Volume: 331.25
  Hydrophobic surface: 575.057  Hydrophilic surface: 24.375
 
 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


MMs00820672
CHEMBRIDGE-ZINC04988315