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IBS-ZINC04728836

 MMsINC code: MMs01889685
Type: Neutral
Formula: C8H22N4+2
SMILES:   [NH+](CCCNC(=[NH2+])N)(CC)CC
InChI:   InChI=1/C8H20N4/c1-3-12(4-2)7-5-6-11-8(9)10/h3-7H2,1-2H3,(H4,9,10,11)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-50.0965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.292 g/mol  logS: -0.61638  SlogP: -3.0354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838308  Sterimol/B1: 2.42662  Sterimol/B2: 3.27787  Sterimol/B3: 3.34436
  Sterimol/B4: 6.3664  Sterimol/L: 13.2345 
 
 Surface and Volume Properties
  Accessible surface: 439.787  Positive charged surface: 374.2  Negative charged surface: 65.587  Volume: 204
  Hydrophobic surface: 231.613  Hydrophilic surface: 208.174
 
 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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Ions/Tautomers related molecules


MMs01889686
IBS-ZINC04728836