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PUBCHEM-ZINC06020617

 MMsINC code: MMs03495720
Type: Ionized
Formula: C8H24N3+3
SMILES:   [NH2+](CCC([NH3+])C)CCCC[NH3+]
InChI:   InChI=1/C8H21N3/c1-8(10)4-7-11-6-3-2-5-9/h8,11H,2-7,9-10H2,1H3/p+3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=31.8353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.301 g/mol  logS: 0.40045  SlogP: -2.4076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368631  Sterimol/B1: 2.38797  Sterimol/B2: 2.71248  Sterimol/B3: 3.05303
  Sterimol/B4: 4.36917  Sterimol/L: 15.7605 
 
 Surface and Volume Properties
  Accessible surface: 441.051  Positive charged surface: 411.619  Negative charged surface: 29.4319  Volume: 197.125
  Hydrophobic surface: 247.456  Hydrophilic surface: 193.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs03495719
PUBCHEM-ZINC06020617