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CHEMBRIDGE-ZINC01229500

 MMsINC code: MMs00691954
Type: Neutral
Formula: C26H22N2O4
SMILES:   O(C)c1ccccc1NC(=O)c1cc2c(cccc2)c(\C=N\c2ccccc2OC)c1O
InChI:   InChI=1/C26H22N2O4/c1-31-23-13-7-5-11-21(23)27-16-20-18-10-4-3-9-17(18)15-19(25(20)29)26(30)28-22-12-6-8-14-24(22)32-2/h3-16,29H,1-2H3,(H,28,30)/b27-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.472 g/mol  logS: -6.8963  SlogP: 5.5655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316318  Sterimol/B1: 2.60203  Sterimol/B2: 4.38037  Sterimol/B3: 6.56539
  Sterimol/B4: 7.12202  Sterimol/L: 19.0992 
 
 Surface and Volume Properties
  Accessible surface: 722.366  Positive charged surface: 478.408  Negative charged surface: 233.14  Volume: 408.5
  Hydrophobic surface: 645.753  Hydrophilic surface: 76.613
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.