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ASINEX-ZINC01350336

 MMsINC code: MMs00242729
Type: Neutral
Formula: C22H23F3N4O
SMILES:   FC(F)(F)c1ccc(NC(=O)N2CC(CCC2)c2[nH]c3cc(C)c(cc3n2)C)cc1
InChI:   InChI=1/C22H23F3N4O/c1-13-10-18-19(11-14(13)2)28-20(27-18)15-4-3-9-29(12-15)21(30)26-17-7-5-16(6-8-17)22(23,24)25/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,26,30)(H,27,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.447 g/mol  logS: -5.83442  SlogP: 5.92154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461942  Sterimol/B1: 2.46133  Sterimol/B2: 3.62695  Sterimol/B3: 5.60203
  Sterimol/B4: 6.79077  Sterimol/L: 20.7884 
 
 Surface and Volume Properties
  Accessible surface: 686.729  Positive charged surface: 384.44  Negative charged surface: 302.289  Volume: 374.75
  Hydrophobic surface: 511.426  Hydrophilic surface: 175.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.