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CHEMBLOCK-ZINC04343982

 MMsINC code: MMs00548354
Type: Tautomer
Formula: C13H20N4+2
SMILES:   [nH+]1c2c([nH]c1)c(N)cc(c2)C[NH+]1CCCCC1
InChI:   InChI=1/C13H18N4/c14-11-6-10(7-12-13(11)16-9-15-12)8-17-4-2-1-3-5-17/h6-7,9H,1-5,8,14H2,(H,15,16)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.331 g/mol  logS: -2.10228  SlogP: 0.3994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113241  Sterimol/B1: 2.93505  Sterimol/B2: 3.47188  Sterimol/B3: 4.54254
  Sterimol/B4: 5.64239  Sterimol/L: 13.6086 
 
 Surface and Volume Properties
  Accessible surface: 470.844  Positive charged surface: 409.511  Negative charged surface: 61.3331  Volume: 240.5
  Hydrophobic surface: 290.66  Hydrophilic surface: 180.184
 
 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:


MMs00548353
CHEMBLOCK-ZINC04343982