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ENAMINE-ZINC03550714

 MMsINC code: MMs01503361
Type: Neutral
Formula: C17H19N3O5
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)NC(OCC)=O
InChI:   InChI=1/C17H19N3O5/c1-4-24-17(23)18-14(21)10-25-16(22)15-11(2)19-20(12(15)3)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,18,21,23)

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Potential Energy
Epot(MMFF94)=71.3254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.355 g/mol  logS: -3.51121  SlogP: 1.91864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529634  Sterimol/B1: 2.91874  Sterimol/B2: 3.87741  Sterimol/B3: 4.37401
  Sterimol/B4: 6.70479  Sterimol/L: 20.7025 
 
 Surface and Volume Properties
  Accessible surface: 638.818  Positive charged surface: 388.958  Negative charged surface: 249.86  Volume: 320.375
  Hydrophobic surface: 465.096  Hydrophilic surface: 173.722
 
 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.