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PUBCHEM-ZINC05248402

 MMsINC code: MMs03227805
Type: Neutral
Formula: C24H20N2O5
SMILES:   O=C1NC(=CC(=N1)\C=C\c1ccc(cc1)C(OC)=O)\C=C\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C24H20N2O5/c1-30-22(27)18-9-3-16(4-10-18)7-13-20-15-21(26-24(29)25-20)14-8-17-5-11-19(12-6-17)23(28)31-2/h3-15H,1-2H3,(H,25,26,29)/b13-7+,14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.433 g/mol  logS: -6.2763  SlogP: 4.0345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0014448  Sterimol/B1: 2.37529  Sterimol/B2: 2.37665  Sterimol/B3: 2.56764
  Sterimol/B4: 9.76644  Sterimol/L: 24.0222 
 
 Surface and Volume Properties
  Accessible surface: 744.462  Positive charged surface: 447.24  Negative charged surface: 297.222  Volume: 395.375
  Hydrophobic surface: 575.282  Hydrophilic surface: 169.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.