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ASINEX-ZINC04873652

 MMsINC code: MMs00391309
Type: Tautomer
Formula: C24H31FN6
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)Cc1ccccc1)CC(C)C
InChI:   InChI=1/C24H31FN6/c1-19(2)16-23(24-26-27-28-31(24)18-21-8-10-22(25)11-9-21)30-14-12-29(13-15-30)17-20-6-4-3-5-7-20/h3-11,19,23H,12-18H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.552 g/mol  logS: -4.36967  SlogP: 4.3938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162059  Sterimol/B1: 2.96085  Sterimol/B2: 3.70586  Sterimol/B3: 6.53505
  Sterimol/B4: 9.66857  Sterimol/L: 15.6281 
 
 Surface and Volume Properties
  Accessible surface: 687.632  Positive charged surface: 414.165  Negative charged surface: 239.772  Volume: 422.375
  Hydrophobic surface: 603.956  Hydrophilic surface: 83.676
 
 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:


MMs00391308
ASINEX-ZINC04873652