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PUBCHEM-ZINC04829004

 MMsINC code: MMs03176484
Type: Ionized
Formula: C14H28N3O+
SMILES:   O=C(NC1CCCCC1)NC1CCC[NH+](C1)CC
InChI:   InChI=1/C14H27N3O/c1-2-17-10-6-9-13(11-17)16-14(18)15-12-7-4-3-5-8-12/h12-13H,2-11H2,1H3,(H2,15,16,18)/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=-9.71394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.398 g/mol  logS: -1.82856  SlogP: 0.6855  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0405692  Sterimol/B1: 2.51831  Sterimol/B2: 2.68326  Sterimol/B3: 3.56381
  Sterimol/B4: 6.81391  Sterimol/L: 16.1276 
 
 Surface and Volume Properties
  Accessible surface: 540.263  Positive charged surface: 454.629  Negative charged surface: 85.6349  Volume: 278.125
  Hydrophobic surface: 437.901  Hydrophilic surface: 102.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03176483
PUBCHEM-ZINC04829004