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PHARMEK-ZINC01783365

 MMsINC code: MMs02621964
Type: Neutral
Formula: C23H16N2O3
SMILES:   O=C/1N(C(=N\C\1=C/c1ccccc1)c1ccccc1)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C23H16N2O3/c26-22-20(14-16-8-3-1-4-9-16)24-21(17-10-5-2-6-11-17)25(22)19-13-7-12-18(15-19)23(27)28/h1-15H,(H,27,28)/b20-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.392 g/mol  logS: -6.18847  SlogP: 4.2193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754911  Sterimol/B1: 4.23209  Sterimol/B2: 4.66994  Sterimol/B3: 5.26747
  Sterimol/B4: 6.15869  Sterimol/L: 17.0005 
 
 Surface and Volume Properties
  Accessible surface: 614.761  Positive charged surface: 318.255  Negative charged surface: 296.506  Volume: 347.875
  Hydrophobic surface: 474.141  Hydrophilic surface: 140.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs02621965
PHARMEK-ZINC01783365