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PUBCHEM-ZINC04202636

 MMsINC code: MMs03098933
Type: Ionized
Formula: C12H23N2O2+
SMILES:   O=C([O-])C1CC[NH+](CC1)C1(CC[NH2+]CC1)C
InChI:   InChI=1/C12H22N2O2/c1-12(4-6-13-7-5-12)14-8-2-10(3-9-14)11(15)16/h10,13H,2-9H2,1H3,(H,15,16)/p+1

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Potential Energy
Epot(MMFF94)=32.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.328 g/mol  logS: -0.65133  SlogP: -2.8529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155474  Sterimol/B1: 2.3057  Sterimol/B2: 2.79117  Sterimol/B3: 4.64405
  Sterimol/B4: 5.52004  Sterimol/L: 13.1188 
 
 Surface and Volume Properties
  Accessible surface: 433.453  Positive charged surface: 339.311  Negative charged surface: 94.1425  Volume: 236.75
  Hydrophobic surface: 269.864  Hydrophilic surface: 163.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs03098932
PUBCHEM-ZINC04202636