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CHEMBRIDGE-ZINC04986017

 MMsINC code: MMs00819811
Type: Ionized
Formula: C19H23F3NO+
SMILES:   FC(F)(F)c1cc(ccc1)CC([NH2+]CCc1ccc(OC)cc1)C
InChI:   InChI=1/C19H22F3NO/c1-14(12-16-4-3-5-17(13-16)19(20,21)22)23-11-10-15-6-8-18(24-2)9-7-15/h3-9,13-14,23H,10-12H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.393 g/mol  logS: -4.42597  SlogP: 3.76254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949776  Sterimol/B1: 2.23839  Sterimol/B2: 2.34324  Sterimol/B3: 5.89757
  Sterimol/B4: 9.03924  Sterimol/L: 16.6521 
 
 Surface and Volume Properties
  Accessible surface: 624.402  Positive charged surface: 369.428  Negative charged surface: 254.975  Volume: 329.375
  Hydrophobic surface: 480.847  Hydrophilic surface: 143.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00819810
CHEMBRIDGE-ZINC04986017