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ASINEX-ZINC02059324

 MMsINC code: MMs00261846
Type: Neutral
Formula: C17H18F3NO
SMILES:   FC(F)(F)c1ccc(cc1)CNCCc1ccc(OC)cc1
InChI:   InChI=1/C17H18F3NO/c1-22-16-8-4-13(5-9-16)10-11-21-12-14-2-6-15(7-3-14)17(18,19)20/h2-9,21H,10-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.331 g/mol  logS: -4.06168  SlogP: 4.62417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268657  Sterimol/B1: 2.79673  Sterimol/B2: 2.98289  Sterimol/B3: 3.57166
  Sterimol/B4: 4.80855  Sterimol/L: 19.6431 
 
 Surface and Volume Properties
  Accessible surface: 577.089  Positive charged surface: 329.409  Negative charged surface: 247.68  Volume: 288.625
  Hydrophobic surface: 441.189  Hydrophilic surface: 135.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00261847
ASINEX-ZINC02059324