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PUBCHEM-ZINC05591586

 MMsINC code: MMs03316135
Type: Ionized
Formula: C16H34N3O+
SMILES:   O=C(NC1CCCCC1)NC(CCC[NH+](CC)CC)C
InChI:   InChI=1/C16H33N3O/c1-4-19(5-2)13-9-10-14(3)17-16(20)18-15-11-7-6-8-12-15/h14-15H,4-13H2,1-3H3,(H2,17,18,20)/p+1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=-17.5855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.468 g/mol  logS: -2.33414  SlogP: 1.7117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0636201  Sterimol/B1: 2.12953  Sterimol/B2: 3.15265  Sterimol/B3: 3.8226
  Sterimol/B4: 9.86483  Sterimol/L: 16.2238 
 
 Surface and Volume Properties
  Accessible surface: 602.312  Positive charged surface: 496.374  Negative charged surface: 105.938  Volume: 328.125
  Hydrophobic surface: 477.612  Hydrophilic surface: 124.7
 
 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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MMs03316134
PUBCHEM-ZINC05591586