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ENAMINE-ZINC06428520

 MMsINC code: MMs01663215
Type: Neutral
Formula: C17H21N3O4
SMILES:   O=C1N(N=C(CC1)C(OCC(=O)NCCCC)=O)c1ccccc1
InChI:   InChI=1/C17H21N3O4/c1-2-3-11-18-15(21)12-24-17(23)14-9-10-16(22)20(19-14)13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=90.1908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -3.55664  SlogP: 1.6289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218655  Sterimol/B1: 2.98616  Sterimol/B2: 3.22837  Sterimol/B3: 5.51413
  Sterimol/B4: 6.14599  Sterimol/L: 18.6074 
 
 Surface and Volume Properties
  Accessible surface: 633.708  Positive charged surface: 423.049  Negative charged surface: 210.659  Volume: 316.75
  Hydrophobic surface: 473.407  Hydrophilic surface: 160.301
 
 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.