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CHEMSTAR-ZINC03136738

 MMsINC code: MMs01083727
Type: Neutral
Formula: C18H22N6+2
SMILES:   [nH+]1c2c(n(CCCCn3c4c([nH+]c3N)cccc4)c1N)cccc2
InChI:   InChI=1/C18H20N6/c19-17-21-13-7-1-3-9-15(13)23(17)11-5-6-12-24-16-10-4-2-8-14(16)22-18(24)20/h1-4,7-10H,5-6,11-12H2,(H2,19,21)(H2,20,22)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-28.1482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.416 g/mol  logS: -4.80664  SlogP: 2.4018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320538  Sterimol/B1: 2.71555  Sterimol/B2: 3.28859  Sterimol/B3: 3.77003
  Sterimol/B4: 6.83892  Sterimol/L: 17.4099 
 
 Surface and Volume Properties
  Accessible surface: 594.511  Positive charged surface: 425.295  Negative charged surface: 169.217  Volume: 323.375
  Hydrophobic surface: 377.579  Hydrophilic surface: 216.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  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


MMs01083728
CHEMSTAR-ZINC03136738