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CHEMDIV-ZINC00187625

 MMsINC code: MMs00836911
Type: Neutral
Formula: C22H16N4+2
SMILES:   [nH+]1c2c([nH]c1C=1c3[nH+]c4c(n3-c3c(C=1)cccc3)cccc4)cccc2
InChI:   InChI=1/C22H14N4/c1-5-11-19-14(7-1)13-15(21-23-16-8-2-3-9-17(16)24-21)22-25-18-10-4-6-12-20(18)26(19)22/h1-13H,(H,23,24)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.398 g/mol  logS: -5.93628  SlogP: 3.45959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303607  Sterimol/B1: 2.51631  Sterimol/B2: 3.04228  Sterimol/B3: 3.34416
  Sterimol/B4: 10.5375  Sterimol/L: 15.5658 
 
 Surface and Volume Properties
  Accessible surface: 579.633  Positive charged surface: 351.361  Negative charged surface: 228.272  Volume: 326.75
  Hydrophobic surface: 477.179  Hydrophilic surface: 102.454
 
 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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Ions/Tautomers related molecules


MMs00836912
CHEMDIV-ZINC00187625