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ASINEX-ZINC02380869

 MMsINC code: MMs00270626
Type: Neutral
Formula: C24H20FN5O
SMILES:   Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)Nc2nc(c3cc(ccc3n2)C)C)C1
InChI:   InChI=1/C24H20FN5O/c1-13-3-8-20-18(9-13)14(2)27-24(28-20)30-23-26-12-19-21(29-23)10-16(11-22(19)31)15-4-6-17(25)7-5-15/h3-9,12,16H,10-11H2,1-2H3,(H,26,27,28,29,30)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.456 g/mol  logS: -7.17092  SlogP: 4.83201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213586  Sterimol/B1: 3.62481  Sterimol/B2: 3.68933  Sterimol/B3: 3.77734
  Sterimol/B4: 6.93946  Sterimol/L: 21.5685 
 
 Surface and Volume Properties
  Accessible surface: 677.402  Positive charged surface: 412.924  Negative charged surface: 259.167  Volume: 381.5
  Hydrophobic surface: 552.849  Hydrophilic surface: 124.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.