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ENAMINE-ZINC03550772

 MMsINC code: MMs01503399
Type: Neutral
Formula: C22H21N3O4
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C22H21N3O4/c1-14-21(15(2)25(24-14)19-10-5-4-6-11-19)22(28)29-13-20(27)23-18-9-7-8-17(12-18)16(3)26/h4-12H,13H2,1-3H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.856  SlogP: 3.48724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662144  Sterimol/B1: 2.13887  Sterimol/B2: 2.28126  Sterimol/B3: 6.47616
  Sterimol/B4: 8.58315  Sterimol/L: 19.2109 
 
 Surface and Volume Properties
  Accessible surface: 703.184  Positive charged surface: 392.7  Negative charged surface: 310.485  Volume: 374.125
  Hydrophobic surface: 564.289  Hydrophilic surface: 138.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.