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NCID-ZINC05411376

 MMsINC code: MMs02460210
Type: Ionized
Formula: C12H23N2O2+
SMILES:   O=C1NCC[NH+]2C(C1)(CCC2C(O)(C)C)C
InChI:   InChI=1/C12H22N2O2/c1-11(2,16)9-4-5-12(3)8-10(15)13-6-7-14(9)12/h9,16H,4-8H2,1-3H3,(H,13,15)/p+1/t9-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=57.4308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.328 g/mol  logS: -0.99884  SlogP: -0.9168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246013  Sterimol/B1: 2.31576  Sterimol/B2: 3.06106  Sterimol/B3: 4.81102
  Sterimol/B4: 5.97455  Sterimol/L: 12.1044 
 
 Surface and Volume Properties
  Accessible surface: 420.862  Positive charged surface: 318.337  Negative charged surface: 102.525  Volume: 236.875
  Hydrophobic surface: 276.591  Hydrophilic surface: 144.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02460209
NCID-ZINC05411376