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PUBCHEM-ZINC05283218

 MMsINC code: MMs03231602
Type: Neutral
Formula: C22H19N3O
SMILES:   OC(C(n1nnc2c1cccc2)C=C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H19N3O/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/h2-16,21,26H,1H2/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=127.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.414 g/mol  logS: -4.88016  SlogP: 4.5015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220159  Sterimol/B1: 2.38975  Sterimol/B2: 4.06223  Sterimol/B3: 4.24482
  Sterimol/B4: 9.43212  Sterimol/L: 14.9233 
 
 Surface and Volume Properties
  Accessible surface: 560.865  Positive charged surface: 297.329  Negative charged surface: 263.536  Volume: 338.875
  Hydrophobic surface: 463.296  Hydrophilic surface: 97.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.