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ENAMINE-ZINC02664723

 MMsINC code: MMs01284516
Type: Neutral
Formula: C17H20N2O3
SMILES:   O=C1N(CC(=O)c2cc(n(C)c2C)C)C(=O)C2C1CC=CC2
InChI:   InChI=1/C17H20N2O3/c1-10-8-14(11(2)18(10)3)15(20)9-19-16(21)12-6-4-5-7-13(12)17(19)22/h4-5,8,12-13H,6-7,9H2,1-3H3/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=35.6699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -1.18799  SlogP: 2.13504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615306  Sterimol/B1: 2.34765  Sterimol/B2: 3.87499  Sterimol/B3: 4.1109
  Sterimol/B4: 6.2718  Sterimol/L: 16.2528 
 
 Surface and Volume Properties
  Accessible surface: 544.926  Positive charged surface: 358.988  Negative charged surface: 185.939  Volume: 293.375
  Hydrophobic surface: 409.192  Hydrophilic surface: 135.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.