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PUBCHEM-ZINC05162716

 MMsINC code: MMs03218231
Type: Neutral
Formula: C14H24N4
SMILES:   N1CCCNc2c(NCCCNCC1)cccc2
InChI:   InChI=1/C14H24N4/c1-2-6-14-13(5-1)17-9-3-7-15-11-12-16-8-4-10-18-14/h1-2,5-6,15-18H,3-4,7-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.374 g/mol  logS: -1.06406  SlogP: 1.4834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626392  Sterimol/B1: 2.84622  Sterimol/B2: 3.12687  Sterimol/B3: 4.26662
  Sterimol/B4: 5.64542  Sterimol/L: 13.5934 
 
 Surface and Volume Properties
  Accessible surface: 470.964  Positive charged surface: 363.243  Negative charged surface: 107.721  Volume: 263.625
  Hydrophobic surface: 405.484  Hydrophilic surface: 65.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  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


MMs03218232
PUBCHEM-ZINC05162716