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CHEMBRIDGE-ZINC02283984

 MMsINC code: MMs00706104
Type: Neutral
Formula: C22H17N3O3
SMILES:   OC(=O)c1ccccc1C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC(=C2)C
InChI:   InChI=1/C22H17N3O3/c1-14-9-10-25-13-19(24-20(25)11-14)15-5-4-6-16(12-15)23-21(26)17-7-2-3-8-18(17)22(27)28/h2-13H,1H3,(H,23,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.396 g/mol  logS: -5.28069  SlogP: 4.3882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00921897  Sterimol/B1: 2.48795  Sterimol/B2: 2.5826  Sterimol/B3: 2.77743
  Sterimol/B4: 9.73443  Sterimol/L: 17.8231 
 
 Surface and Volume Properties
  Accessible surface: 634.934  Positive charged surface: 359.179  Negative charged surface: 275.755  Volume: 347
  Hydrophobic surface: 497.428  Hydrophilic surface: 137.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00706105
CHEMBRIDGE-ZINC02283984