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PUBCHEM-ZINC05283010

 MMsINC code: MMs03231454
Type: Neutral
Formula: C22H17N3O
SMILES:   OC(C(n1nnc2c1cccc2)=C=C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H17N3O/c1-2-21(25-20-16-10-9-15-19(20)23-24-25)22(26,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-16,26H,1H2

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Potential Energy
Epot(MMFF94)=108.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.398 g/mol  logS: -4.83266  SlogP: 4.3047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187916  Sterimol/B1: 2.39833  Sterimol/B2: 3.49084  Sterimol/B3: 4.87633
  Sterimol/B4: 9.19619  Sterimol/L: 14.5972 
 
 Surface and Volume Properties
  Accessible surface: 570.939  Positive charged surface: 306.759  Negative charged surface: 264.18  Volume: 333.25
  Hydrophobic surface: 488.588  Hydrophilic surface: 82.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.