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PUBCHEM-ZINC02013956

 MMsINC code: MMs02850805
Type: Ionized
Formula: C13H27N2O2+
SMILES:   O=C([O-])CC([NH2+]CCC[NH+]1CCCCC1C)C
InChI:   InChI=1/C13H26N2O2/c1-11(10-13(16)17)14-7-5-9-15-8-4-3-6-12(15)2/h11-12,14H,3-10H2,1-2H3,(H,16,17)/p+1/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=-17.1085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.371 g/mol  logS: -0.95514  SlogP: -2.0743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109353  Sterimol/B1: 2.12173  Sterimol/B2: 4.09132  Sterimol/B3: 4.84069
  Sterimol/B4: 6.72651  Sterimol/L: 14.509 
 
 Surface and Volume Properties
  Accessible surface: 509.655  Positive charged surface: 392.071  Negative charged surface: 117.583  Volume: 264.125
  Hydrophobic surface: 364.285  Hydrophilic surface: 145.37
 
 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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Parent related molecule:


MMs02850804
PUBCHEM-ZINC02013956