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ENAMINE-ZINC06509260

 MMsINC code: MMs01665632
Type: Neutral
Formula: C21H21N3O4
SMILES:   o1nc(C)c(\C=N\NC(=O)COc2ccc(OCc3ccccc3)cc2)c1C
InChI:   InChI=1/C21H21N3O4/c1-15-20(16(2)28-24-15)12-22-23-21(25)14-27-19-10-8-18(9-11-19)26-13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,23,25)/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.70638  SlogP: 3.66594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151974  Sterimol/B1: 1.969  Sterimol/B2: 3.61638  Sterimol/B3: 3.62053
  Sterimol/B4: 7.58977  Sterimol/L: 23.7925 
 
 Surface and Volume Properties
  Accessible surface: 709.401  Positive charged surface: 405.285  Negative charged surface: 304.116  Volume: 364.25
  Hydrophobic surface: 590.605  Hydrophilic surface: 118.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.