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PUBCHEM-ZINC03687539

 MMsINC code: MMs03042092
Type: Neutral
Formula: C19H19Cl3N2O
SMILES:   Clc1c2c([nH]c(-c3cc(Cl)ccc3OC)c2CCCCN)cc(Cl)c1
InChI:   InChI=1/C19H19Cl3N2O/c1-25-17-6-5-11(20)8-14(17)19-13(4-2-3-7-23)18-15(22)9-12(21)10-16(18)24-19/h5-6,8-10,24H,2-4,7,23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.733 g/mol  logS: -6.45314  SlogP: 6.08507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278822  Sterimol/B1: 2.43566  Sterimol/B2: 2.55739  Sterimol/B3: 8.55808
  Sterimol/B4: 9.23638  Sterimol/L: 14.3308 
 
 Surface and Volume Properties
  Accessible surface: 635.169  Positive charged surface: 339.826  Negative charged surface: 290.344  Volume: 354.125
  Hydrophobic surface: 543.556  Hydrophilic surface: 91.613
 
 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


MMs03042093
PUBCHEM-ZINC03687539