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PUBCHEM-ZINC03728266

 MMsINC code: MMs03059788
Type: Neutral
Formula: C19H19ClF4N2O
SMILES:   Clc1ccc(cc1C(N1CCNCC1)c1cc(F)ccc1OC)C(F)(F)F
InChI:   InChI=1/C19H19ClF4N2O/c1-27-17-5-3-13(21)11-15(17)18(26-8-6-25-7-9-26)14-10-12(19(22,23)24)2-4-16(14)20/h2-5,10-11,18,25H,6-9H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.819 g/mol  logS: -5.07621  SlogP: 4.9081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.495692  Sterimol/B1: 2.02388  Sterimol/B2: 4.69378  Sterimol/B3: 6.65095
  Sterimol/B4: 8.28836  Sterimol/L: 11.4638 
 
 Surface and Volume Properties
  Accessible surface: 562.25  Positive charged surface: 311.119  Negative charged surface: 251.131  Volume: 338.75
  Hydrophobic surface: 438.585  Hydrophilic surface: 123.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03059789
PUBCHEM-ZINC03728266