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PUBCHEM-ZINC04573998

 MMsINC code: MMs03136440
Type: Neutral
Formula: C21H20F3N3O2
SMILES:   FC(F)(F)c1ccc(cc1)-c1onc(n1)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C21H20F3N3O2/c1-14(7-8-15-5-3-2-4-6-15)25-19(28)13-18-26-20(29-27-18)16-9-11-17(12-10-16)21(22,23)24/h2-6,9-12,14H,7-8,13H2,1H3,(H,25,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.404 g/mol  logS: -6.80623  SlogP: 4.74684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330584  Sterimol/B1: 2.16776  Sterimol/B2: 3.56112  Sterimol/B3: 3.82127
  Sterimol/B4: 6.85457  Sterimol/L: 22.6247 
 
 Surface and Volume Properties
  Accessible surface: 691.49  Positive charged surface: 348.298  Negative charged surface: 343.192  Volume: 363.75
  Hydrophobic surface: 481.348  Hydrophilic surface: 210.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.