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CHEMDIV-ZINC05387461

 MMsINC code: MMs00996006
Type: Neutral
Formula: C26H22N6+2
SMILES:   [nH+]1c2cc(ccc2[nH]c1-c1cc(N)ccc1)-c1cc2[nH+]c([nH]c2cc1)-c1
cc(N)ccc1
InChI:   InChI=1/C26H20N6/c27-19-5-1-3-17(11-19)25-29-21-9-7-15(13-23(21)31-25)16-8-10-22-24(14-16)32-26(30-22)18-4-2-6-20(28)12-18/h1-14H,27-28H2,(H,29,31)(H,30,32)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.504 g/mol  logS: -9.41496  SlogP: 4.4428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345466  Sterimol/B1: 2.27581  Sterimol/B2: 2.98346  Sterimol/B3: 4.9516
  Sterimol/B4: 5.82264  Sterimol/L: 23.3474 
 
 Surface and Volume Properties
  Accessible surface: 731.019  Positive charged surface: 490.434  Negative charged surface: 239.168  Volume: 408.75
  Hydrophobic surface: 480.126  Hydrophilic surface: 250.893
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00996007
CHEMDIV-ZINC05387461