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PUBCHEM-ZINC03692850

 MMsINC code: MMs03044641
Type: Neutral
Formula: C21H24ClF3N2O
SMILES:   Clc1cc(C(N2CCCNCC2)c2cc(ccc2)C(F)(F)F)c(OCC)cc1
InChI:   InChI=1/C21H24ClF3N2O/c1-2-28-19-8-7-17(22)14-18(19)20(27-11-4-9-26-10-12-27)15-5-3-6-16(13-15)21(23,24)25/h3,5-8,13-14,20,26H,2,4,9-12H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.883 g/mol  logS: -5.31021  SlogP: 5.5492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260952  Sterimol/B1: 2.41822  Sterimol/B2: 4.55704  Sterimol/B3: 7.41114
  Sterimol/B4: 7.67119  Sterimol/L: 13.8405 
 
 Surface and Volume Properties
  Accessible surface: 620.119  Positive charged surface: 355.644  Negative charged surface: 264.475  Volume: 371.875
  Hydrophobic surface: 475.679  Hydrophilic surface: 144.44
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03044642
PUBCHEM-ZINC03692850