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ASINEX-ZINC00821052

 MMsINC code: MMs00181052
Type: Neutral
Formula: C22H19N3O2
SMILES:   OC(=O)c1ccc(NCc2nc3c(n2Cc2ccccc2)cccc3)cc1
InChI:   InChI=1/C22H19N3O2/c26-22(27)17-10-12-18(13-11-17)23-14-21-24-19-8-4-5-9-20(19)25(21)15-16-6-2-1-3-7-16/h1-13,23H,14-15H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -4.83207  SlogP: 4.9277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785812  Sterimol/B1: 2.36779  Sterimol/B2: 3.03577  Sterimol/B3: 4.36477
  Sterimol/B4: 8.88426  Sterimol/L: 17.6827 
 
 Surface and Volume Properties
  Accessible surface: 597.77  Positive charged surface: 335.652  Negative charged surface: 262.119  Volume: 348.25
  Hydrophobic surface: 452.058  Hydrophilic surface: 145.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00181053
ASINEX-ZINC00821052