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COMGENEX-ZINC04508636

 MMsINC code: MMs01143234
Type: Neutral
Formula: C20H23F3N4O2
SMILES:   FC(F)(F)c1cc(ccc1)CNC(=O)CCN(C(=O)c1nccnc1)CC(C)C
InChI:   InChI=1/C20H23F3N4O2/c1-14(2)13-27(19(29)17-12-24-7-8-25-17)9-6-18(28)26-11-15-4-3-5-16(10-15)20(21,22)23/h3-5,7-8,10,12,14H,6,9,11,13H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.424 g/mol  logS: -2.67135  SlogP: 3.878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603439  Sterimol/B1: 2.33008  Sterimol/B2: 2.81494  Sterimol/B3: 4.34776
  Sterimol/B4: 9.99843  Sterimol/L: 17.3839 
 
 Surface and Volume Properties
  Accessible surface: 668.126  Positive charged surface: 403.972  Negative charged surface: 264.154  Volume: 369.875
  Hydrophobic surface: 431.822  Hydrophilic surface: 236.304
 
 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.