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CHEMBRIDGE-ZINC01120439

 MMsINC code: MMs00664333
Type: Neutral
Formula: C24H24N2O6
SMILES:   O(C(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1OCC)C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C24H24N2O6/c1-5-31-19-13-14(12-17-20(27)25-23(30)26-21(17)28)6-11-18(19)32-22(29)15-7-9-16(10-8-15)24(2,3)4/h6-13H,5H2,1-4H3,(H2,25,26,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.464 g/mol  logS: -7.32233  SlogP: 3.3514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452196  Sterimol/B1: 2.47275  Sterimol/B2: 2.91503  Sterimol/B3: 4.89135
  Sterimol/B4: 8.95088  Sterimol/L: 20.6586 
 
 Surface and Volume Properties
  Accessible surface: 729.446  Positive charged surface: 451.277  Negative charged surface: 278.168  Volume: 404.375
  Hydrophobic surface: 444.586  Hydrophilic surface: 284.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.