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PUBCHEM-ZINC05162782

 MMsINC code: MMs03218318
Type: Neutral
Formula: C24H18N2O2
SMILES:   OC(=O)\C=C\C=C\c1cc(Nc2c3c(nc4c2cccc4)cccc3)ccc1
InChI:   InChI=1/C24H18N2O2/c27-23(28)15-6-1-8-17-9-7-10-18(16-17)25-24-19-11-2-4-13-21(19)26-22-14-5-3-12-20(22)24/h1-16H,(H,25,26)(H,27,28)/b8-1+,15-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.42 g/mol  logS: -7.04836  SlogP: 5.7856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521346  Sterimol/B1: 2.45782  Sterimol/B2: 3.07316  Sterimol/B3: 4.7982
  Sterimol/B4: 9.63931  Sterimol/L: 19.351 
 
 Surface and Volume Properties
  Accessible surface: 650.01  Positive charged surface: 342.537  Negative charged surface: 301.747  Volume: 359.75
  Hydrophobic surface: 506.554  Hydrophilic surface: 143.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03218319
PUBCHEM-ZINC05162782