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NCID-ZINC01625498

 MMsINC code: MMs02272205
Type: Neutral
Formula: C24H20N2O4
SMILES:   O(C(=O)c1ccc(\N=C\c2ccc(cc2)\C=N\c2ccc(cc2)C(OC)=O)cc1)C
InChI:   InChI=1/C24H20N2O4/c1-29-23(27)19-7-11-21(12-8-19)25-15-17-3-5-18(6-4-17)16-26-22-13-9-20(10-14-22)24(28)30-2/h3-16H,1-2H3/b25-15+,26-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -5.99782  SlogP: 4.761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130641  Sterimol/B1: 2.78008  Sterimol/B2: 3.664  Sterimol/B3: 3.77254
  Sterimol/B4: 3.99376  Sterimol/L: 26.4423 
 
 Surface and Volume Properties
  Accessible surface: 742.985  Positive charged surface: 489.021  Negative charged surface: 253.963  Volume: 388.625
  Hydrophobic surface: 627.888  Hydrophilic surface: 115.097
 
 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.