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PUBCHEM-ZINC05387285

 MMsINC code: MMs03255266
Type: Neutral
Formula: C22H16N4O2
SMILES:   o1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H16N4O2/c1-13-10-11-20(28-13)19-12-15(14-6-2-3-7-16(14)23-19)21(27)26-22-24-17-8-4-5-9-18(17)25-22/h2-12H,1H3,(H2,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.396 g/mol  logS: -7.24087  SlogP: 4.93182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00229198  Sterimol/B1: 1.969  Sterimol/B2: 2.27913  Sterimol/B3: 2.51735
  Sterimol/B4: 11.8925  Sterimol/L: 17.8959 
 
 Surface and Volume Properties
  Accessible surface: 640.67  Positive charged surface: 355.025  Negative charged surface: 280.11  Volume: 344.375
  Hydrophobic surface: 527.01  Hydrophilic surface: 113.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.