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PUBCHEM-ZINC00700355

 MMsINC code: MMs02730765
Type: Neutral
Formula: C19H19F3N4O2
SMILES:   FC(F)(F)c1cc(ccc1)CNC(=O)C1CCCN(C1)C(=O)c1nccnc1
InChI:   InChI=1/C19H19F3N4O2/c20-19(21,22)15-5-1-3-13(9-15)10-25-17(27)14-4-2-8-26(12-14)18(28)16-11-23-6-7-24-16/h1,3,5-7,9,11,14H,2,4,8,10,12H2,(H,25,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.381 g/mol  logS: -2.36754  SlogP: 3.2419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624843  Sterimol/B1: 2.4755  Sterimol/B2: 4.66113  Sterimol/B3: 5.50757
  Sterimol/B4: 5.98043  Sterimol/L: 17.7853 
 
 Surface and Volume Properties
  Accessible surface: 633.682  Positive charged surface: 393.343  Negative charged surface: 240.338  Volume: 339
  Hydrophobic surface: 432.325  Hydrophilic surface: 201.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.