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ENAMINE-ZINC03496754

 MMsINC code: MMs01474190
Type: Neutral
Formula: C17H21N3O4
SMILES:   o1nc(NC(=O)COC(=O)c2ccccc2NCCCC)cc1C
InChI:   InChI=1/C17H21N3O4/c1-3-4-9-18-14-8-6-5-7-13(14)17(22)23-11-16(21)19-15-10-12(2)24-20-15/h5-8,10,18H,3-4,9,11H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=74.7241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -3.8747  SlogP: 2.99052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0089838  Sterimol/B1: 2.06862  Sterimol/B2: 2.66873  Sterimol/B3: 2.76142
  Sterimol/B4: 8.99287  Sterimol/L: 20.6163 
 
 Surface and Volume Properties
  Accessible surface: 632.537  Positive charged surface: 403.626  Negative charged surface: 228.912  Volume: 315.5
  Hydrophobic surface: 482.335  Hydrophilic surface: 150.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.