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ALFAAESAR-ZINC02534436

 MMsINC code: MMs00023473
Type: Neutral
Formula: C14H20N3O3+
SMILES:   O=C1N(OC(=[N+](C)C)N(C)C)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C14H20N3O3/c1-15(2)14(16(3)4)20-17-12(18)10-8-5-6-9(7-8)11(10)13(17)19/h5-6,8-11H,7H2,1-4H3/q+1/t8-,9+,10-,11+

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Potential Energy
Epot(MMFF94)=109.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.332 g/mol  logS: -0.75762  SlogP: -0.0852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148418  Sterimol/B1: 2.40181  Sterimol/B2: 2.95004  Sterimol/B3: 4.78577
  Sterimol/B4: 6.75217  Sterimol/L: 13.0713 
 
 Surface and Volume Properties
  Accessible surface: 476.813  Positive charged surface: 399.73  Negative charged surface: 77.0827  Volume: 266.5
  Hydrophobic surface: 341.133  Hydrophilic surface: 135.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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.