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PUBCHEM-ZINC05850273

 MMsINC code: MMs03416347
Type: Neutral
Formula: C8H18N4-2
SMILES:   N1CC[N-]CCNCC[N-]CC1
InChI:   InChI=1/C8H18N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9,12H,1-8H2/q-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.26 g/mol  logS: 1.14408  SlogP: -0.0734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184767  Sterimol/B1: 2.42798  Sterimol/B2: 3.21745  Sterimol/B3: 3.39691
  Sterimol/B4: 5.75909  Sterimol/L: 9.26053 
 
 Surface and Volume Properties
  Accessible surface: 367.478  Positive charged surface: 288.88  Negative charged surface: 78.5976  Volume: 184.375
  Hydrophobic surface: 297.022  Hydrophilic surface: 70.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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: no related molecules available.