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ASINEX-ZINC00806006

 MMsINC code: MMs00172525
Type: Neutral
Formula: C22H17N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1ccc(NC(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C22H17N3O2/c1-15-7-9-16(10-8-15)20(26)23-19-13-11-18(12-14-19)22-25-24-21(27-22)17-5-3-2-4-6-17/h2-14H,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -8.48148  SlogP: 4.96432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00627137  Sterimol/B1: 2.43803  Sterimol/B2: 3.01451  Sterimol/B3: 4.03755
  Sterimol/B4: 5.36347  Sterimol/L: 22.1379 
 
 Surface and Volume Properties
  Accessible surface: 655.328  Positive charged surface: 345.608  Negative charged surface: 309.72  Volume: 341.125
  Hydrophobic surface: 551.958  Hydrophilic surface: 103.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.