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PUBCHEM-ZINC00325072

 MMsINC code: MMs02654592
Type: Neutral
Formula: C17H19N3O4
SMILES:   O1CCOC12CCN(CC2)C(=O)Cc1nc(on1)-c1ccccc1
InChI:   InChI=1/C17H19N3O4/c21-15(20-8-6-17(7-9-20)22-10-11-23-17)12-14-18-16(24-19-14)13-4-2-1-3-5-13/h1-5H,6-12H2

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Potential Energy
Epot(MMFF94)=73.1506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.356 g/mol  logS: -4.3278  SlogP: 1.64457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043494  Sterimol/B1: 3.24605  Sterimol/B2: 3.28084  Sterimol/B3: 3.77462
  Sterimol/B4: 4.77263  Sterimol/L: 19.5023 
 
 Surface and Volume Properties
  Accessible surface: 582.416  Positive charged surface: 394.548  Negative charged surface: 187.868  Volume: 302.625
  Hydrophobic surface: 487.755  Hydrophilic surface: 94.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.