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NIH-ZINC00609332

 MMsINC code: MMs02522010
Type: Neutral
Formula: C16H22N2O3
SMILES:   O=C1NC2=C(C3CC(C2)CN(C3)C(OC(C)(C)C)=O)C=C1
InChI:   InChI=1/C16H22N2O3/c1-16(2,3)21-15(20)18-8-10-6-11(9-18)12-4-5-14(19)17-13(12)7-10/h4-5,10-11H,6-9H2,1-3H3,(H,17,19)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=41.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.33794  SlogP: 2.2034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270167  Sterimol/B1: 3.16264  Sterimol/B2: 3.43792  Sterimol/B3: 4.36413
  Sterimol/B4: 7.43374  Sterimol/L: 11.9122 
 
 Surface and Volume Properties
  Accessible surface: 488.939  Positive charged surface: 348.319  Negative charged surface: 140.621  Volume: 279.375
  Hydrophobic surface: 356.07  Hydrophilic surface: 132.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.