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PUBCHEM-ZINC03686840

 MMsINC code: MMs03041680
Type: Neutral
Formula: C19H19Cl3N2O
SMILES:   Clc1c2[nH]c(-c3cc(Cl)ccc3OC)c(c2ccc1Cl)CCCCN
InChI:   InChI=1/C19H19Cl3N2O/c1-25-16-8-5-11(20)10-14(16)18-12(4-2-3-9-23)13-6-7-15(21)17(22)19(13)24-18/h5-8,10,24H,2-4,9,23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8252 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: 0.282543  Sterimol/B1: 2.43975  Sterimol/B2: 2.63786  Sterimol/B3: 8.57133
  Sterimol/B4: 9.12195  Sterimol/L: 14.3743 
 
 Surface and Volume Properties
  Accessible surface: 640.622  Positive charged surface: 344.325  Negative charged surface: 291.299  Volume: 353.25
  Hydrophobic surface: 555.769  Hydrophilic surface: 84.853
 
 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


MMs03041681
PUBCHEM-ZINC03686840