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PUBCHEM-ZINC04424384

 MMsINC code: MMs03120970
Type: Neutral
Formula: C19H21F3N4O2
SMILES:   FC(F)(F)c1cc(ccc1)CNC(=O)CCN(C(=O)c1nccnc1)CCC
InChI:   InChI=1/C19H21F3N4O2/c1-2-9-26(18(28)16-13-23-7-8-24-16)10-6-17(27)25-12-14-4-3-5-15(11-14)19(20,21)22/h3-5,7-8,11,13H,2,6,9-10,12H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.397 g/mol  logS: -2.46958  SlogP: 3.632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551723  Sterimol/B1: 2.2407  Sterimol/B2: 3.25099  Sterimol/B3: 3.86378
  Sterimol/B4: 10.2658  Sterimol/L: 16.989 
 
 Surface and Volume Properties
  Accessible surface: 653.624  Positive charged surface: 399.953  Negative charged surface: 253.671  Volume: 352.125
  Hydrophobic surface: 432.44  Hydrophilic surface: 221.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.