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ASINEX-ZINC04962820

 MMsINC code: MMs00413793
Type: Neutral
Formula: C19H19N3O4
SMILES:   O(CC(=O)N\N=C/1\c2c(N(C)C\1=O)c(ccc2)C)c1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O4/c1-12-5-4-6-15-17(19(24)22(2)18(12)15)21-20-16(23)11-26-14-9-7-13(25-3)8-10-14/h4-10H,11H2,1-3H3,(H,20,23)/b21-17-

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Potential Energy
Epot(MMFF94)=146.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -4.36956  SlogP: 1.87932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00457261  Sterimol/B1: 2.3791  Sterimol/B2: 2.50178  Sterimol/B3: 3.64406
  Sterimol/B4: 6.06256  Sterimol/L: 20.7358 
 
 Surface and Volume Properties
  Accessible surface: 626.423  Positive charged surface: 410.454  Negative charged surface: 215.969  Volume: 331
  Hydrophobic surface: 503.685  Hydrophilic surface: 122.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.