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ENAMINE-ZINC03331017

 MMsINC code: MMs01376681
Type: Tautomer
Formula: C20H20F3N3O3
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)COc1cc(ccc1)C(=O)C
InChI:   InChI=1/C20H20F3N3O3/c1-14(27)15-3-2-4-17(11-15)29-13-19(28)26-9-7-25(8-10-26)18-6-5-16(12-24-18)20(21,22)23/h2-6,11-12H,7-10,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.392 g/mol  logS: -3.79437  SlogP: 3.3421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380552  Sterimol/B1: 2.89923  Sterimol/B2: 3.64953  Sterimol/B3: 4.87194
  Sterimol/B4: 5.46347  Sterimol/L: 21.5318 
 
 Surface and Volume Properties
  Accessible surface: 658.833  Positive charged surface: 375.251  Negative charged surface: 283.582  Volume: 356.375
  Hydrophobic surface: 451.53  Hydrophilic surface: 207.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs01376680
ENAMINE-ZINC03331017