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MDPI-ZINC03120785

 MMsINC code: MMs02176402
Type: Neutral
Formula: C26H16N2O4
SMILES:   O1C(=N\C(=C/c2cc(ccc2)\C=C/2\N=C(OC\2=O)c2ccccc2)\C1=O)c1ccc
cc1
InChI:   InChI=1/C26H16N2O4/c29-25-21(27-23(31-25)19-10-3-1-4-11-19)15-17-8-7-9-18(14-17)16-22-26(30)32-24(28-22)20-12-5-2-6-13-20/h1-16H/b21-15-,22-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.424 g/mol  logS: -8.72914  SlogP: 4.3756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00114126  Sterimol/B1: 2.25479  Sterimol/B2: 2.43022  Sterimol/B3: 2.52612
  Sterimol/B4: 9.54354  Sterimol/L: 20.0181 
 
 Surface and Volume Properties
  Accessible surface: 690.254  Positive charged surface: 332.425  Negative charged surface: 357.83  Volume: 390.625
  Hydrophobic surface: 531.923  Hydrophilic surface: 158.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.