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PUBCHEM-ZINC05735618

 MMsINC code: MMs03365543
Type: Ionized
Formula: C12H25N2O2+
SMILES:   O=C([O-])C([NH2+]CCC[NH+]1CCCCC1C)C
InChI:   InChI=1/C12H24N2O2/c1-10-6-3-4-8-14(10)9-5-7-13-11(2)12(15)16/h10-11,13H,3-9H2,1-2H3,(H,15,16)/p+1/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=27.8256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.344 g/mol  logS: -1.07322  SlogP: -2.4644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615697  Sterimol/B1: 1.99544  Sterimol/B2: 3.12319  Sterimol/B3: 3.64656
  Sterimol/B4: 6.84465  Sterimol/L: 14.8925 
 
 Surface and Volume Properties
  Accessible surface: 490.263  Positive charged surface: 372.451  Negative charged surface: 117.811  Volume: 247.75
  Hydrophobic surface: 343.194  Hydrophilic surface: 147.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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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MMs03365542
PUBCHEM-ZINC05735618