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PUBCHEM-ZINC02013965

 MMsINC code: MMs02850814
Type: Ionized
Formula: C12H25N2O2+
SMILES:   O=C([O-])C([NH2+]CCC[NH2+]C1CCCCC1)C
InChI:   InChI=1/C12H24N2O2/c1-10(12(15)16)13-8-5-9-14-11-6-3-2-4-7-11/h10-11,13-14H,2-9H2,1H3,(H,15,16)/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=20.8593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.344 g/mol  logS: -1.33205  SlogP: -2.0256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477848  Sterimol/B1: 2.91414  Sterimol/B2: 3.38009  Sterimol/B3: 3.92209
  Sterimol/B4: 4.61463  Sterimol/L: 16.2969 
 
 Surface and Volume Properties
  Accessible surface: 500.18  Positive charged surface: 388.283  Negative charged surface: 111.897  Volume: 249.75
  Hydrophobic surface: 359.24  Hydrophilic surface: 140.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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:


MMs02850813
PUBCHEM-ZINC02013965