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ASINEX-ZINC00755606

 MMsINC code: MMs00157273
Type: Ionized
Formula: C19H22F3N2O+
SMILES:   FC(F)(F)c1cc(ccc1)C[NH+]1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C19H21F3N2O/c1-25-18-7-5-17(6-8-18)24-11-9-23(10-12-24)14-15-3-2-4-16(13-15)19(20,21)22/h2-8,13H,9-12,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.392 g/mol  logS: -4.20946  SlogP: 3.197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506663  Sterimol/B1: 3.45135  Sterimol/B2: 3.79823  Sterimol/B3: 4.14024
  Sterimol/B4: 4.57461  Sterimol/L: 19.2497 
 
 Surface and Volume Properties
  Accessible surface: 601.717  Positive charged surface: 381.515  Negative charged surface: 220.202  Volume: 330.25
  Hydrophobic surface: 459.735  Hydrophilic surface: 141.982
 
 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:


MMs00157272
ASINEX-ZINC00755606