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ENAMINE-ZINC02646479

 MMsINC code: MMs01272512
Type: Neutral
Formula: C24H20N2O5
SMILES:   O(c1ccc(NC(=O)C(OC(=O)COc2ccc(cc2)C#N)C)cc1)c1ccccc1
InChI:   InChI=1/C24H20N2O5/c1-17(30-23(27)16-29-20-11-7-18(15-25)8-12-20)24(28)26-19-9-13-22(14-10-19)31-21-5-3-2-4-6-21/h2-14,17H,16H2,1H3,(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.433 g/mol  logS: -6.30071  SlogP: 4.29978  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0344542  Sterimol/B1: 2.15381  Sterimol/B2: 3.65353  Sterimol/B3: 4.00343
  Sterimol/B4: 9.38207  Sterimol/L: 23.4349 
 
 Surface and Volume Properties
  Accessible surface: 743.427  Positive charged surface: 410.126  Negative charged surface: 333.3  Volume: 394.5
  Hydrophobic surface: 565.139  Hydrophilic surface: 178.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.