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ASINEX-ZINC00293409

 MMsINC code: MMs00111384
Type: Neutral
Formula: C16H17F2NO2
SMILES:   Fc1cc(ccc1F)CNCc1cc(OC)cc(OC)c1
InChI:   InChI=1/C16H17F2NO2/c1-20-13-5-12(6-14(8-13)21-2)10-19-9-11-3-4-15(17)16(18)7-11/h3-8,19H,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.313 g/mol  logS: -3.584  SlogP: 3.8046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970654  Sterimol/B1: 2.49727  Sterimol/B2: 3.25512  Sterimol/B3: 4.6949
  Sterimol/B4: 7.09832  Sterimol/L: 15.1385 
 
 Surface and Volume Properties
  Accessible surface: 552.039  Positive charged surface: 371.601  Negative charged surface: 180.438  Volume: 275.75
  Hydrophobic surface: 505.899  Hydrophilic surface: 46.14
 
 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


MMs00111385
ASINEX-ZINC00293409