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ENAMINE-ZINC04828031

 MMsINC code: MMs01553964
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(CC)c1ccccc1C(=O)NCC(OCC(=O)Nc1ccccc1C(CC)C)=O
InChI:   InChI=1/C23H28N2O5/c1-4-16(3)17-10-6-8-12-19(17)25-21(26)15-30-22(27)14-24-23(28)18-11-7-9-13-20(18)29-5-2/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,28)(H,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -6.01933  SlogP: 3.5105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0152254  Sterimol/B1: 2.76996  Sterimol/B2: 2.78474  Sterimol/B3: 4.33585
  Sterimol/B4: 8.83322  Sterimol/L: 21.1614 
 
 Surface and Volume Properties
  Accessible surface: 761.518  Positive charged surface: 499.823  Negative charged surface: 261.695  Volume: 406.875
  Hydrophobic surface: 574.372  Hydrophilic surface: 187.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.