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PEAKDALE-ZINC01503604

 MMsINC code: MMs02613382
Type: Neutral
Formula: C18H20N4O2
SMILES:   o1cccc1CNC(=O)c1ccc(nc1)-c1cn(nc1)C(C)(C)C
InChI:   InChI=1/C18H20N4O2/c1-18(2,3)22-12-14(10-21-22)16-7-6-13(9-19-16)17(23)20-11-15-5-4-8-24-15/h4-10,12H,11H2,1-3H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=64.9869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.384 g/mol  logS: -3.4992  SlogP: 3.801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305508  Sterimol/B1: 2.19902  Sterimol/B2: 3.27427  Sterimol/B3: 4.88465
  Sterimol/B4: 6.72562  Sterimol/L: 18.1692 
 
 Surface and Volume Properties
  Accessible surface: 609.955  Positive charged surface: 379.032  Negative charged surface: 230.923  Volume: 319.75
  Hydrophobic surface: 460.596  Hydrophilic surface: 149.359
 
 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.