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ENAMINE-ZINC05210964

 MMsINC code: MMs01597418
Type: Neutral
Formula: C17H21N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)NCCC
InChI:   InChI=1/C17H21N3O3/c1-4-10-18-15(21)11-23-17(22)16-12(2)19-20(13(16)3)14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=74.3306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -3.24885  SlogP: 2.17214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569973  Sterimol/B1: 2.77001  Sterimol/B2: 3.15872  Sterimol/B3: 5.07095
  Sterimol/B4: 6.84346  Sterimol/L: 19.8673 
 
 Surface and Volume Properties
  Accessible surface: 620.371  Positive charged surface: 387.919  Negative charged surface: 232.453  Volume: 313
  Hydrophobic surface: 493.707  Hydrophilic surface: 126.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.