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ENAMINE-ZINC05210941

 MMsINC code: MMs01597400
Type: Neutral
Formula: C17H21N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)NC(C)C
InChI:   InChI=1/C17H21N3O3/c1-11(2)18-15(21)10-23-17(22)16-12(3)19-20(13(16)4)14-8-6-5-7-9-14/h5-9,11H,10H2,1-4H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=78.2653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -3.37429  SlogP: 2.17054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650752  Sterimol/B1: 2.28254  Sterimol/B2: 3.79671  Sterimol/B3: 4.62131
  Sterimol/B4: 7.41479  Sterimol/L: 18.3983 
 
 Surface and Volume Properties
  Accessible surface: 615.104  Positive charged surface: 371.862  Negative charged surface: 243.241  Volume: 313.5
  Hydrophobic surface: 477.182  Hydrophilic surface: 137.922
 
 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.