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PUBCHEM-ZINC03687520

 MMsINC code: MMs03042074
Type: Neutral
Formula: C19H20Cl2N2O
SMILES:   Clc1c2c([nH]c(-c3ccc(OC)cc3)c2CCCCN)cc(Cl)c1
InChI:   InChI=1/C19H20Cl2N2O/c1-24-14-7-5-12(6-8-14)19-15(4-2-3-9-22)18-16(21)10-13(20)11-17(18)23-19/h5-8,10-11,23H,2-4,9,22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4278 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: 0.101922  Sterimol/B1: 2.77706  Sterimol/B2: 3.45179  Sterimol/B3: 4.51376
  Sterimol/B4: 8.96629  Sterimol/L: 17.079 
 
 Surface and Volume Properties
  Accessible surface: 616.531  Positive charged surface: 368.13  Negative charged surface: 243.211  Volume: 338.5
  Hydrophobic surface: 516.691  Hydrophilic surface: 99.84
 
 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


MMs03042075
PUBCHEM-ZINC03687520