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PUBCHEM-ZINC01845224

 MMsINC code: MMs02823662
Type: Ionized
Formula: C7H18N4+2
SMILES:   [NH3+]CCN(CCC#N)CC[NH3+]
InChI:   InChI=1/C7H16N4/c8-2-1-5-11(6-3-9)7-4-10/h1,3-7,9-10H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.249 g/mol  logS: 0.91834  SlogP: -2.31412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121021  Sterimol/B1: 2.53002  Sterimol/B2: 3.44877  Sterimol/B3: 4.34056
  Sterimol/B4: 6.58276  Sterimol/L: 10.8237 
 
 Surface and Volume Properties
  Accessible surface: 408.249  Positive charged surface: 357.031  Negative charged surface: 51.2176  Volume: 181.25
  Hydrophobic surface: 164.337  Hydrophilic surface: 243.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02823661
PUBCHEM-ZINC01845224