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PUBCHEM-ZINC03688077

 MMsINC code: MMs03042498
Type: Neutral
Formula: C21H21F3N2O2
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3cc4OCCOc4cc3)c2CCCCN)cc1
InChI:   InChI=1/C21H21F3N2O2/c22-21(23,24)14-5-6-17-16(12-14)15(3-1-2-8-25)20(26-17)13-4-7-18-19(11-13)28-10-9-27-18/h4-7,11-12,26H,1-3,8-10,25H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.405 g/mol  logS: -5.50604  SlogP: 5.21777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823389  Sterimol/B1: 2.52573  Sterimol/B2: 5.01899  Sterimol/B3: 5.31074
  Sterimol/B4: 8.12304  Sterimol/L: 17.2093 
 
 Surface and Volume Properties
  Accessible surface: 634.13  Positive charged surface: 394.289  Negative charged surface: 235.449  Volume: 348.125
  Hydrophobic surface: 423.232  Hydrophilic surface: 210.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03042499
PUBCHEM-ZINC03688077