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NCID-ZINC01730335

 MMsINC code: MMs02353278
Type: Neutral
Formula: C14H20N6+2
SMILES:   [nH+]1cccc(N)c1N1CCN(CC1)c1[nH+]cccc1N
InChI:   InChI=1/C14H18N6/c15-11-3-1-5-17-13(11)19-7-9-20(10-8-19)14-12(16)4-2-6-18-14/h1-6H,7-10,15-16H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.356 g/mol  logS: -0.6821  SlogP: -0.1942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114192  Sterimol/B1: 3.51411  Sterimol/B2: 3.55978  Sterimol/B3: 3.71002
  Sterimol/B4: 4.09705  Sterimol/L: 16.2106 
 
 Surface and Volume Properties
  Accessible surface: 498.579  Positive charged surface: 408.824  Negative charged surface: 89.7549  Volume: 273
  Hydrophobic surface: 316.929  Hydrophilic surface: 181.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02353279
NCID-ZINC01730335