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PUBCHEM-ZINC03687242

 MMsINC code: MMs03041920
Type: Neutral
Formula: C21H23F3N2O2
SMILES:   FC(F)(F)c1c2[nH]c(-c3c(OC)cccc3OC)c(c2ccc1)CCCCN
InChI:   InChI=1/C21H23F3N2O2/c1-27-16-10-6-11-17(28-2)18(16)20-14(7-3-4-12-25)13-8-5-9-15(19(13)26-20)21(22,23)24/h5-6,8-11,26H,3-4,7,12,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.421 g/mol  logS: -5.3572  SlogP: 5.46377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329433  Sterimol/B1: 2.16773  Sterimol/B2: 5.20832  Sterimol/B3: 6.65029
  Sterimol/B4: 8.40364  Sterimol/L: 14.8229 
 
 Surface and Volume Properties
  Accessible surface: 644.875  Positive charged surface: 423.592  Negative charged surface: 217.359  Volume: 359.125
  Hydrophobic surface: 463.953  Hydrophilic surface: 180.922
 
 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


MMs03041921
PUBCHEM-ZINC03687242