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IBS-ZINC02395340

 MMsINC code: MMs01849994
Type: Neutral
Formula: C19H19N3O3
SMILES:   o1nc(nc1-c1ccccc1C(=O)NC(C)C)-c1cc(OC)ccc1
InChI:   InChI=1/C19H19N3O3/c1-12(2)20-18(23)15-9-4-5-10-16(15)19-21-17(22-25-19)13-7-6-8-14(11-13)24-3/h4-12H,1-3H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=92.3014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -6.8885  SlogP: 3.5504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266093  Sterimol/B1: 2.28772  Sterimol/B2: 2.5584  Sterimol/B3: 4.80565
  Sterimol/B4: 9.60406  Sterimol/L: 16.6066 
 
 Surface and Volume Properties
  Accessible surface: 620.909  Positive charged surface: 393.949  Negative charged surface: 226.96  Volume: 326.625
  Hydrophobic surface: 495.763  Hydrophilic surface: 125.146
 
 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.