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PUBCHEM-ZINC03693039

 MMsINC code: MMs03044695
Type: Neutral
Formula: C19H19Cl2F3N2
SMILES:   Clc1c(cccc1Cl)C(N1CCCNCC1)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C19H19Cl2F3N2/c20-16-7-2-6-15(17(16)21)18(26-10-3-8-25-9-11-26)13-4-1-5-14(12-13)19(22,23)24/h1-2,4-7,12,18,25H,3,8-11H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.275 g/mol  logS: -5.66691  SlogP: 5.8039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193891  Sterimol/B1: 2.48527  Sterimol/B2: 3.64247  Sterimol/B3: 5.87721
  Sterimol/B4: 8.77743  Sterimol/L: 13.7885 
 
 Surface and Volume Properties
  Accessible surface: 566.149  Positive charged surface: 284.374  Negative charged surface: 281.776  Volume: 341.625
  Hydrophobic surface: 441.387  Hydrophilic surface: 124.762
 
 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


MMs03044696
PUBCHEM-ZINC03693039