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CHEMDIV-ZINC01210170

 MMsINC code: MMs00864345
Type: Neutral
Formula: C26H22N6+2
SMILES:   [nH+]1c2cc(ccc2[nH]c1-c1ccc(N)cc1)-c1cc2[nH]c([nH+]c2cc1)-c1
ccc(N)cc1
InChI:   InChI=1/C26H20N6/c27-19-7-1-15(2-8-19)25-29-21-11-5-17(13-23(21)31-25)18-6-12-22-24(14-18)32-26(30-22)16-3-9-20(28)10-4-16/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)=96.6203 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: 0.0310083  Sterimol/B1: 2.62511  Sterimol/B2: 3.46068  Sterimol/B3: 4.59873
  Sterimol/B4: 6.27616  Sterimol/L: 25.174 
 
 Surface and Volume Properties
  Accessible surface: 738  Positive charged surface: 489.864  Negative charged surface: 245.406  Volume: 409.5
  Hydrophobic surface: 482.097  Hydrophilic surface: 255.903
 
 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


MMs00864346
CHEMDIV-ZINC01210170