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PUBCHEM-ZINC00280322

 MMsINC code: MMs02649955
Type: Ionized
Formula: C16H36N2O+2
SMILES:   OC(CCCC([NH2+]C1CC[NH+](CC1)CCC)C)(C)C
InChI:   InChI=1/C16H34N2O/c1-5-11-18-12-8-15(9-13-18)17-14(2)7-6-10-16(3,4)19/h14-15,17,19H,5-13H2,1-4H3/p+2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=34.7006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.477 g/mol  logS: -1.67235  SlogP: 0.3368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689509  Sterimol/B1: 2.93281  Sterimol/B2: 3.24659  Sterimol/B3: 3.60662
  Sterimol/B4: 7.64487  Sterimol/L: 17.2495 
 
 Surface and Volume Properties
  Accessible surface: 591.802  Positive charged surface: 489.738  Negative charged surface: 102.064  Volume: 321.5
  Hydrophobic surface: 447.891  Hydrophilic surface: 143.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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:


MMs02649954
PUBCHEM-ZINC00280322