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ENAMINE-ZINC03433369

 MMsINC code: MMs01438897
Type: Neutral
Formula: C20H18F3N3O2
SMILES:   FC(F)(F)c1ccc(NC(=O)C2CCN(CC2)c2oc3c(n2)cccc3)cc1
InChI:   InChI=1/C20H18F3N3O2/c21-20(22,23)14-5-7-15(8-6-14)24-18(27)13-9-11-26(12-10-13)19-25-16-3-1-2-4-17(16)28-19/h1-8,13H,9-12H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.377 g/mol  logS: -5.90588  SlogP: 5.0132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169781  Sterimol/B1: 2.62033  Sterimol/B2: 3.06306  Sterimol/B3: 3.36917
  Sterimol/B4: 5.07779  Sterimol/L: 21.0859 
 
 Surface and Volume Properties
  Accessible surface: 636.835  Positive charged surface: 348.721  Negative charged surface: 288.114  Volume: 335.875
  Hydrophobic surface: 449.451  Hydrophilic surface: 187.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.