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PUBCHEM-ZINC03729167

 MMsINC code: MMs03060204
Type: Neutral
Formula: C20H22ClF3N2
SMILES:   Clc1ccc(cc1C(F)(F)F)C(N1CCNCC1)c1cc(ccc1C)C
InChI:   InChI=1/C20H22ClF3N2/c1-13-3-4-14(2)16(11-13)19(26-9-7-25-8-10-26)15-5-6-18(21)17(12-15)20(22,23)24/h3-6,11-12,19,25H,7-10H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.857 g/mol  logS: -5.67869  SlogP: 5.37724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298464  Sterimol/B1: 3.052  Sterimol/B2: 3.54367  Sterimol/B3: 6.23415
  Sterimol/B4: 8.39606  Sterimol/L: 13.3607 
 
 Surface and Volume Properties
  Accessible surface: 588.168  Positive charged surface: 329.76  Negative charged surface: 258.408  Volume: 345.625
  Hydrophobic surface: 465.131  Hydrophilic surface: 123.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03060205
PUBCHEM-ZINC03729167