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PUBCHEM-ZINC03686975

 MMsINC code: MMs03041756
Type: Neutral
Formula: C20H20ClF3N2O
SMILES:   Clc1ccc(cc1C(F)(F)F)-c1[nH]c2c(cc(OC)cc2)c1CCCCN
InChI:   InChI=1/C20H20ClF3N2O/c1-27-13-6-8-18-15(11-13)14(4-2-3-9-25)19(26-18)12-5-7-17(21)16(10-12)20(22,23)24/h5-8,10-11,26H,2-4,9,25H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.84 g/mol  logS: -6.04111  SlogP: 6.10857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108464  Sterimol/B1: 3.92898  Sterimol/B2: 4.47184  Sterimol/B3: 4.91152
  Sterimol/B4: 7.0544  Sterimol/L: 16.8263 
 
 Surface and Volume Properties
  Accessible surface: 634.998  Positive charged surface: 362.171  Negative charged surface: 268.252  Volume: 350.625
  Hydrophobic surface: 445.196  Hydrophilic surface: 189.802
 
 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


MMs03041757
PUBCHEM-ZINC03686975