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PUBCHEM-ZINC03739903

 MMsINC code: MMs03066085
Type: Neutral
Formula: C19H20Cl2N2O
SMILES:   Clc1c2c([nH]c(-c3cc(OC)ccc3)c2CCCCN)c(Cl)cc1
InChI:   InChI=1/C19H20Cl2N2O/c1-24-13-6-4-5-12(11-13)18-14(7-2-3-10-22)17-15(20)8-9-16(21)19(17)23-18/h4-6,8-9,11,23H,2-3,7,10,22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.288 g/mol  logS: -5.71885  SlogP: 5.43167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114408  Sterimol/B1: 2.30779  Sterimol/B2: 5.14613  Sterimol/B3: 5.65743
  Sterimol/B4: 9.0025  Sterimol/L: 15.1611 
 
 Surface and Volume Properties
  Accessible surface: 611.661  Positive charged surface: 360.786  Negative charged surface: 245.629  Volume: 338
  Hydrophobic surface: 516.501  Hydrophilic surface: 95.16
 
 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


MMs03066086
PUBCHEM-ZINC03739903