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IBS-ZINC05207163

 MMsINC code: MMs01930344
Type: Neutral
Formula: C24H18FN6+
SMILES:   Fc1ccccc1Cn1c2nc3c(nc2c(-c2[nH+]c4c([nH]2)cccc4)c1N)cccc3
InChI:   InChI=1/C24H17FN6/c25-15-8-2-1-7-14(15)13-31-22(26)20(23-28-17-10-4-5-11-18(17)29-23)21-24(31)30-19-12-6-3-9-16(19)27-21/h1-12H,13,26H2,(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.448 g/mol  logS: -7.7224  SlogP: 4.5829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872117  Sterimol/B1: 2.39766  Sterimol/B2: 4.62433  Sterimol/B3: 5.65551
  Sterimol/B4: 9.84893  Sterimol/L: 15.551 
 
 Surface and Volume Properties
  Accessible surface: 651.505  Positive charged surface: 383.564  Negative charged surface: 267.941  Volume: 380.125
  Hydrophobic surface: 532.427  Hydrophilic surface: 119.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules


MMs01930345
IBS-ZINC05207163