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PUBCHEM-ZINC03872232

 MMsINC code: MMs03081094
Type: Ionized
Formula: C8H25N4+3
SMILES:   [NH2+](CC([NH3+])C)CCNCC([NH3+])C
InChI:   InChI=1/C8H22N4/c1-7(9)5-11-3-4-12-6-8(2)10/h7-8,11-12H,3-6,9-10H2,1-2H3/p+3/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=72.5729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.316 g/mol  logS: 0.91161  SlogP: -3.5998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472162  Sterimol/B1: 2.63548  Sterimol/B2: 2.76982  Sterimol/B3: 3.31676
  Sterimol/B4: 3.81476  Sterimol/L: 16.0098 
 
 Surface and Volume Properties
  Accessible surface: 465.867  Positive charged surface: 426.717  Negative charged surface: 39.1499  Volume: 212.875
  Hydrophobic surface: 258.26  Hydrophilic surface: 207.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs03081093
PUBCHEM-ZINC03872232