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ASINEX-ZINC04968339

 MMsINC code: MMs00417270
Type: Neutral
Formula: C21H22F3N5O
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCC(O)CC1)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C21H22F3N5O/c22-21(23,24)17-8-4-7-16(13-17)19(28-11-9-18(30)10-12-28)20-25-26-27-29(20)14-15-5-2-1-3-6-15/h1-8,13,18-19,30H,9-12,14H2/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.435 g/mol  logS: -3.87493  SlogP: 3.9597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151364  Sterimol/B1: 2.883  Sterimol/B2: 4.3215  Sterimol/B3: 5.54532
  Sterimol/B4: 7.32976  Sterimol/L: 15.6277 
 
 Surface and Volume Properties
  Accessible surface: 602.666  Positive charged surface: 312.758  Negative charged surface: 257.507  Volume: 371.25
  Hydrophobic surface: 432.351  Hydrophilic surface: 170.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00417271
ASINEX-ZINC04968339