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ASINEX-ZINC04968266

 MMsINC code: MMs00417158
Type: Tautomer
Formula: C21H22F3N5
SMILES:   FC(F)(F)c1ccc(cc1)C(N1CCCCC1)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C21H22F3N5/c22-21(23,24)18-11-9-17(10-12-18)19(28-13-5-2-6-14-28)20-25-26-27-29(20)15-16-7-3-1-4-8-16/h1,3-4,7-12,19H,2,5-6,13-15H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.436 g/mol  logS: -4.27924  SlogP: 4.9889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153351  Sterimol/B1: 2.67523  Sterimol/B2: 4.35647  Sterimol/B3: 6.19305
  Sterimol/B4: 7.32705  Sterimol/L: 15.7113 
 
 Surface and Volume Properties
  Accessible surface: 614.693  Positive charged surface: 305.833  Negative charged surface: 276.417  Volume: 363.5
  Hydrophobic surface: 469.084  Hydrophilic surface: 145.609
 
 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:


MMs00417157
ASINEX-ZINC04968266