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ASINEX-ZINC04854913

 MMsINC code: MMs00383710
Type: Neutral
Formula: C22H19N3O3
SMILES:   O(C)c1ccc(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2ccncc2)cc1
InChI:   InChI=1/C22H19N3O3/c1-28-19-9-7-18(8-10-19)24-22(27)20(15-16-11-13-23-14-12-16)25-21(26)17-5-3-2-4-6-17/h2-15H,1H3,(H,24,27)(H,25,26)/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -4.65895  SlogP: 3.4998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064339  Sterimol/B1: 2.2423  Sterimol/B2: 2.55072  Sterimol/B3: 4.74252
  Sterimol/B4: 10.7457  Sterimol/L: 16.9251 
 
 Surface and Volume Properties
  Accessible surface: 636.089  Positive charged surface: 405.225  Negative charged surface: 230.864  Volume: 357.875
  Hydrophobic surface: 555.448  Hydrophilic surface: 80.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.