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PUBCHEM-ZINC03687533

 MMsINC code: MMs03042088
Type: Neutral
Formula: C19H20Cl2N2O
SMILES:   Clc1c2c([nH]c(-c3cc(OC)ccc3)c2CCCCN)cc(Cl)c1
InChI:   InChI=1/C19H20Cl2N2O/c1-24-14-6-4-5-12(9-14)19-15(7-2-3-8-22)18-16(21)10-13(20)11-17(18)23-19/h4-6,9-11,23H,2-3,7-8,22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2263 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: 0.112742  Sterimol/B1: 2.31062  Sterimol/B2: 4.46175  Sterimol/B3: 5.15506
  Sterimol/B4: 9.16289  Sterimol/L: 15.6528 
 
 Surface and Volume Properties
  Accessible surface: 613.708  Positive charged surface: 365.204  Negative charged surface: 244.532  Volume: 339.125
  Hydrophobic surface: 512.772  Hydrophilic surface: 100.936
 
 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


MMs03042089
PUBCHEM-ZINC03687533