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ASINEX-ZINC04968247

 MMsINC code: MMs00417135
Type: Tautomer
Formula: C21H22F3N5
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCCC1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C21H22F3N5/c22-21(23,24)18-10-6-9-17(15-18)19(28-12-4-5-13-28)20-25-26-27-29(20)14-11-16-7-2-1-3-8-16/h1-3,6-10,15,19H,4-5,11-14H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.436 g/mol  logS: -4.13894  SlogP: 4.79317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234069  Sterimol/B1: 2.99126  Sterimol/B2: 4.35537  Sterimol/B3: 6.9082
  Sterimol/B4: 7.71403  Sterimol/L: 14.7283 
 
 Surface and Volume Properties
  Accessible surface: 618.677  Positive charged surface: 313.815  Negative charged surface: 272.22  Volume: 368
  Hydrophobic surface: 492.294  Hydrophilic surface: 126.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00417134
ASINEX-ZINC04968247