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ASINEX-ZINC02494985

 MMsINC code: MMs00273412
Type: Neutral
Formula: C17H18F3NO
SMILES:   FC(F)(F)c1cc(ccc1)CNCCc1ccc(OC)cc1
InChI:   InChI=1/C17H18F3NO/c1-22-16-7-5-13(6-8-16)9-10-21-12-14-3-2-4-15(11-14)17(18,19)20/h2-8,11,21H,9-10,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0307 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: 0.0279053  Sterimol/B1: 2.5831  Sterimol/B2: 3.23173  Sterimol/B3: 3.6651
  Sterimol/B4: 5.12012  Sterimol/L: 18.7384 
 
 Surface and Volume Properties
  Accessible surface: 576.047  Positive charged surface: 326.696  Negative charged surface: 249.351  Volume: 288
  Hydrophobic surface: 441.061  Hydrophilic surface: 134.986
 
 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


MMs00273413
ASINEX-ZINC02494985