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PUBCHEM-ZINC03687357

 MMsINC code: MMs03041982
Type: Neutral
Formula: C20H22Cl2N2O
SMILES:   Clc1cc(ccc1Cl)-c1[nH]c2c(cc(OCC)cc2)c1CCCCN
InChI:   InChI=1/C20H22Cl2N2O/c1-2-25-14-7-9-19-16(12-14)15(5-3-4-10-23)20(24-19)13-6-8-17(21)18(22)11-13/h6-9,11-12,24H,2-5,10,23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.315 g/mol  logS: -6.04606  SlogP: 5.82177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667552  Sterimol/B1: 3.58685  Sterimol/B2: 4.40375  Sterimol/B3: 5.96774
  Sterimol/B4: 5.96955  Sterimol/L: 18.2173 
 
 Surface and Volume Properties
  Accessible surface: 656.512  Positive charged surface: 379.765  Negative charged surface: 271.891  Volume: 356.75
  Hydrophobic surface: 536.526  Hydrophilic surface: 119.986
 
 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


MMs03041983
PUBCHEM-ZINC03687357