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ASINEX-ZINC04891758

 MMsINC code: MMs00396082
Type: Ionized
Formula: C16H17F3NO+
SMILES:   FC(F)(F)c1cc(ccc1)C[NH2+]Cc1ccc(OC)cc1
InChI:   InChI=1/C16H16F3NO/c1-21-15-7-5-12(6-8-15)10-20-11-13-3-2-4-14(9-13)16(17,18)19/h2-9,20H,10-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.312 g/mol  logS: -3.97582  SlogP: 3.8219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102586  Sterimol/B1: 2.36126  Sterimol/B2: 4.07214  Sterimol/B3: 4.61637
  Sterimol/B4: 5.58802  Sterimol/L: 16.5765 
 
 Surface and Volume Properties
  Accessible surface: 545.886  Positive charged surface: 314.995  Negative charged surface: 230.891  Volume: 276.875
  Hydrophobic surface: 406.684  Hydrophilic surface: 139.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00396081
ASINEX-ZINC04891758