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ASINEX-ZINC04968230

 MMsINC code: MMs00417109
Type: Tautomer
Formula: C21H25F3N6+2
SMILES:   FC(F)(F)c1cc(ccc1)C([NH+]1CC[NH+](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/p+2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.467 g/mol  logS: -3.52304  SlogP: 0.9162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325299  Sterimol/B1: 3.85773  Sterimol/B2: 6.20966  Sterimol/B3: 6.53214
  Sterimol/B4: 7.25468  Sterimol/L: 13.4409 
 
 Surface and Volume Properties
  Accessible surface: 644.067  Positive charged surface: 374.708  Negative charged surface: 236.614  Volume: 388.25
  Hydrophobic surface: 450.632  Hydrophilic surface: 193.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs00417108
ASINEX-ZINC04968230