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CHEMBRIDGE-ZINC03998067

 MMsINC code: MMs00758260
Type: Neutral
Formula: C22H17N3O
SMILES:   O=C(Nc1[nH]nc(c1)-c1ccccc1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H17N3O/c26-22(19-13-11-17(12-14-19)16-7-3-1-4-8-16)23-21-15-20(24-25-21)18-9-5-2-6-10-18/h1-15H,(H2,23,24,25,26)

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Potential Energy
Epot(MMFF94)=115.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.398 g/mol  logS: -6.92373  SlogP: 4.996  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.79459e-07  Sterimol/B1: 2.10114  Sterimol/B2: 2.10201  Sterimol/B3: 4.23471
  Sterimol/B4: 5.13352  Sterimol/L: 21.3123 
 
 Surface and Volume Properties
  Accessible surface: 619.34  Positive charged surface: 300.473  Negative charged surface: 307.796  Volume: 336.75
  Hydrophobic surface: 518.864  Hydrophilic surface: 100.476
 
 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: no related molecules available.