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ASINEX-ZINC02494985

 MMsINC code: MMs00273413
Type: Ionized
Formula: C17H19F3NO+
SMILES:   FC(F)(F)c1cc(ccc1)C[NH2+]CCc1ccc(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.339 g/mol  logS: -4.03729  SlogP: 3.59797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280121  Sterimol/B1: 2.68665  Sterimol/B2: 3.62421  Sterimol/B3: 3.66708
  Sterimol/B4: 4.99457  Sterimol/L: 19.0765 
 
 Surface and Volume Properties
  Accessible surface: 580.802  Positive charged surface: 340.189  Negative charged surface: 240.614  Volume: 294.25
  Hydrophobic surface: 439.165  Hydrophilic surface: 141.637
 
 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:


MMs00273412
ASINEX-ZINC02494985