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IBS-ZINC05552635

 MMsINC code: MMs01955406
Type: Neutral
Formula: C19H19N3O3
SMILES:   o1nc(nc1-c1ccccc1C(=O)NCCOC)-c1cc(ccc1)C
InChI:   InChI=1/C19H19N3O3/c1-13-6-5-7-14(12-13)17-21-19(25-22-17)16-9-4-3-8-15(16)18(23)20-10-11-24-2/h3-9,12H,10-11H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=96.9271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -6.80026  SlogP: 3.08822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447506  Sterimol/B1: 2.59936  Sterimol/B2: 2.62725  Sterimol/B3: 4.80943
  Sterimol/B4: 9.16536  Sterimol/L: 17.6863 
 
 Surface and Volume Properties
  Accessible surface: 626.258  Positive charged surface: 410.801  Negative charged surface: 215.457  Volume: 324.75
  Hydrophobic surface: 553.098  Hydrophilic surface: 73.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.