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MAYBRIDGE-ZINC04324533

 MMsINC code: MMs02166643
Type: Ionized
Formula: C19H21F3N3O2+
SMILES:   FC(F)(F)c1ccc(nc1)N1CC[NH+](CC1)CC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C19H20F3N3O2/c1-27-16-5-2-14(3-6-16)17(26)13-24-8-10-25(11-9-24)18-7-4-15(12-23-18)19(20,21)22/h2-7,12H,8-11,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.39 g/mol  logS: -3.59393  SlogP: 2.0083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437423  Sterimol/B1: 2.56062  Sterimol/B2: 2.70433  Sterimol/B3: 4.88551
  Sterimol/B4: 5.43606  Sterimol/L: 21.4513 
 
 Surface and Volume Properties
  Accessible surface: 635.784  Positive charged surface: 408.839  Negative charged surface: 226.945  Volume: 343.875
  Hydrophobic surface: 458.527  Hydrophilic surface: 177.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02166642
MAYBRIDGE-ZINC04324533