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ASINEX-ZINC04714642

 MMsINC code: MMs00364262
Type: Neutral
Formula: C19H21N3O3
SMILES:   O(C(C(=O)N\N=C(\C)/c1cc(NC(=O)C)ccc1)c1ccccc1)C
InChI:   InChI=1/C19H21N3O3/c1-13(16-10-7-11-17(12-16)20-14(2)23)21-22-19(24)18(25-3)15-8-5-4-6-9-15/h4-12,18H,1-3H3,(H,20,23)(H,22,24)/b21-13+/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=123.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -4.1964  SlogP: 2.9684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104104  Sterimol/B1: 2.62092  Sterimol/B2: 2.94635  Sterimol/B3: 6.00016
  Sterimol/B4: 8.33808  Sterimol/L: 15.1417 
 
 Surface and Volume Properties
  Accessible surface: 640.782  Positive charged surface: 396.131  Negative charged surface: 244.651  Volume: 337.25
  Hydrophobic surface: 540.777  Hydrophilic surface: 100.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.