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NCID-ZINC01557093

 MMsINC code: MMs02220358
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+/m0/s1

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Potential Energy
Epot(MMFF94)=54.1422 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: 0.232986  Sterimol/B1: 2.36401  Sterimol/B2: 3.15075  Sterimol/B3: 4.72909
  Sterimol/B4: 5.98491  Sterimol/L: 11.7452 
 
 Surface and Volume Properties
  Accessible surface: 420.686  Positive charged surface: 323.517  Negative charged surface: 97.169  Volume: 237.375
  Hydrophobic surface: 281.1  Hydrophilic surface: 139.586
 
 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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MMs02220357
NCID-ZINC01557093