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ASINEX-ZINC02736284

 MMsINC code: MMs00277117
Type: Neutral
Formula: C17H20FNO2
SMILES:   Fc1cc(ccc1)CCNCc1cc(OC)ccc1OC
InChI:   InChI=1/C17H20FNO2/c1-20-16-6-7-17(21-2)14(11-16)12-19-9-8-13-4-3-5-15(18)10-13/h3-7,10-11,19H,8-9,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.35 g/mol  logS: -3.35049  SlogP: 3.44157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294121  Sterimol/B1: 2.46323  Sterimol/B2: 2.73494  Sterimol/B3: 3.53989
  Sterimol/B4: 7.98027  Sterimol/L: 17.4454 
 
 Surface and Volume Properties
  Accessible surface: 572.049  Positive charged surface: 400.003  Negative charged surface: 172.046  Volume: 288.875
  Hydrophobic surface: 541.745  Hydrophilic surface: 30.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00277118
ASINEX-ZINC02736284