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AURORAFEINCHEMIE-ZINC05156491

 MMsINC code: MMs00472468
Type: Ionized
Formula: C12H24N3O3+
SMILES:   O(C(=O)C(NC(=O)N1CC[NH+](CC1)C)C(C)C)C
InChI:   InChI=1/C12H23N3O3/c1-9(2)10(11(16)18-4)13-12(17)15-7-5-14(3)6-8-15/h9-10H,5-8H2,1-4H3,(H,13,17)/p+1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=31.6962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.342 g/mol  logS: -0.6596  SlogP: -1.2761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114639  Sterimol/B1: 1.99633  Sterimol/B2: 3.06872  Sterimol/B3: 5.61358
  Sterimol/B4: 6.00515  Sterimol/L: 15.3916 
 
 Surface and Volume Properties
  Accessible surface: 513.946  Positive charged surface: 432.525  Negative charged surface: 81.4205  Volume: 265.5
  Hydrophobic surface: 368.767  Hydrophilic surface: 145.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00472467
AURORAFEINCHEMIE-ZINC05156491