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PUBCHEM-ZINC01021098

 MMsINC code: MMs02759016
Type: Neutral
Formula: C19H19N3O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1OCC)\C=N\NC(=O)CC#N
InChI:   InChI=1/C19H19N3O3/c1-2-24-18-12-16(13-21-22-19(23)10-11-20)8-9-17(18)25-14-15-6-4-3-5-7-15/h3-9,12-13H,2,10,14H2,1H3,(H,22,23)/b21-13+

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Potential Energy
Epot(MMFF94)=98.2864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -4.22541  SlogP: 3.29448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311849  Sterimol/B1: 2.47851  Sterimol/B2: 3.61811  Sterimol/B3: 3.62114
  Sterimol/B4: 9.97263  Sterimol/L: 20.5226 
 
 Surface and Volume Properties
  Accessible surface: 664.083  Positive charged surface: 418.499  Negative charged surface: 245.584  Volume: 332.375
  Hydrophobic surface: 461.393  Hydrophilic surface: 202.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.