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PUBCHEM-ZINC02798009

 MMsINC code: MMs02929534
Type: Neutral
Formula: C19H19N3O2
SMILES:   O(Cn1nc(cc1)C(=O)Nc1cc(C)c(cc1)C)c1ccccc1
InChI:   InChI=1/C19H19N3O2/c1-14-8-9-16(12-15(14)2)20-19(23)18-10-11-22(21-18)13-24-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=102.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -4.3359  SlogP: 4.05514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134004  Sterimol/B1: 2.79665  Sterimol/B2: 3.16253  Sterimol/B3: 3.32057
  Sterimol/B4: 5.62803  Sterimol/L: 20.2496 
 
 Surface and Volume Properties
  Accessible surface: 616.723  Positive charged surface: 358.875  Negative charged surface: 257.848  Volume: 317.75
  Hydrophobic surface: 519.19  Hydrophilic surface: 97.533
 
 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.