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ASINEX-ZINC04968229

 MMsINC code: MMs00417106
Type: Tautomer
Formula: C21H23F3N6
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCN(CC1)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C21H23F3N6/c1-28-10-12-29(13-11-28)19(17-8-5-9-18(14-17)21(22,23)24)20-25-26-27-30(20)15-16-6-3-2-4-7-16/h2-9,14,19H,10-13,15H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.451 g/mol  logS: -3.57182  SlogP: 3.7504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118165  Sterimol/B1: 3.51179  Sterimol/B2: 3.63905  Sterimol/B3: 4.40112
  Sterimol/B4: 8.87829  Sterimol/L: 15.7365 
 
 Surface and Volume Properties
  Accessible surface: 621.302  Positive charged surface: 357.978  Negative charged surface: 231.493  Volume: 376.75
  Hydrophobic surface: 485.342  Hydrophilic surface: 135.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00417105
ASINEX-ZINC04968229