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PUBCHEM-ZINC01000867

 MMsINC code: MMs02753565
Type: Neutral
Formula: C19H19N3O2
SMILES:   O(CC(=O)Nc1cn(nc1)Cc1ccccc1C)c1ccccc1
InChI:   InChI=1/C19H19N3O2/c1-15-7-5-6-8-16(15)12-22-13-17(11-20-22)21-19(23)14-24-18-9-3-2-4-10-18/h2-11,13H,12,14H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=99.1058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -4.00356  SlogP: 3.52372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471724  Sterimol/B1: 2.34581  Sterimol/B2: 2.44911  Sterimol/B3: 5.5132
  Sterimol/B4: 5.57874  Sterimol/L: 19.3385 
 
 Surface and Volume Properties
  Accessible surface: 597.933  Positive charged surface: 373.639  Negative charged surface: 224.294  Volume: 317.875
  Hydrophobic surface: 515.983  Hydrophilic surface: 81.95
 
 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.