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PUBCHEM-ZINC05828553

 MMsINC code: MMs03404002
Type: Ionized
Formula: C8H22N4+2
SMILES:   [NH3+]CCCCCCCNC(=[NH2+])N
InChI:   InChI=1/C8H20N4/c9-6-4-2-1-3-5-7-12-8(10)11/h1-7,9H2,(H4,10,11,12)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-66.3368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.292 g/mol  logS: -0.87596  SlogP: -2.1578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439849  Sterimol/B1: 2.52743  Sterimol/B2: 3.30007  Sterimol/B3: 3.57352
  Sterimol/B4: 3.78443  Sterimol/L: 15.6885 
 
 Surface and Volume Properties
  Accessible surface: 456.777  Positive charged surface: 416.387  Negative charged surface: 40.3894  Volume: 200.375
  Hydrophobic surface: 226.16  Hydrophilic surface: 230.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs03404001
PUBCHEM-ZINC05828553