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ENAMINE-ZINC05937377

 MMsINC code: MMs01646366
Type: Neutral
Formula: C22H17N3O2
SMILES:   O1c2c(cc(cc2)C)-c2cc(nc3nc(nc1c23)C)-c1ccc(OC)cc1
InChI:   InChI=1/C22H17N3O2/c1-12-4-9-19-16(10-12)17-11-18(14-5-7-15(26-3)8-6-14)25-21-20(17)22(27-19)24-13(2)23-21/h4-11H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -8.3117  SlogP: 5.08994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00737556  Sterimol/B1: 2.09415  Sterimol/B2: 2.51215  Sterimol/B3: 2.51459
  Sterimol/B4: 12.2401  Sterimol/L: 16.6399 
 
 Surface and Volume Properties
  Accessible surface: 610.36  Positive charged surface: 364.602  Negative charged surface: 225.087  Volume: 339.25
  Hydrophobic surface: 522.638  Hydrophilic surface: 87.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.