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PUBCHEM-ZINC03687366

 MMsINC code: MMs03041992
Type: Neutral
Formula: C21H23F3N2O
SMILES:   FC(F)(F)c1cc(ccc1)-c1[nH]c2c(cc(OCC)cc2)c1CCCCN
InChI:   InChI=1/C21H23F3N2O/c1-2-27-16-9-10-19-18(13-16)17(8-3-4-11-25)20(26-19)14-6-5-7-15(12-14)21(22,23)24/h5-7,9-10,12-13,26H,2-4,8,11,25H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.422 g/mol  logS: -5.63403  SlogP: 5.84527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086838  Sterimol/B1: 3.92992  Sterimol/B2: 4.49853  Sterimol/B3: 5.66722
  Sterimol/B4: 6.54372  Sterimol/L: 17.6906 
 
 Surface and Volume Properties
  Accessible surface: 651.289  Positive charged surface: 390.432  Negative charged surface: 255.925  Volume: 353.125
  Hydrophobic surface: 433.573  Hydrophilic surface: 217.716
 
 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


MMs03041993
PUBCHEM-ZINC03687366