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ENAMINE-ZINC04828035

 MMsINC code: MMs01553965
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.729 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: 0.0202874  Sterimol/B1: 2.46435  Sterimol/B2: 2.94693  Sterimol/B3: 5.14018
  Sterimol/B4: 8.60636  Sterimol/L: 21.0778 
 
 Surface and Volume Properties
  Accessible surface: 760.094  Positive charged surface: 499.564  Negative charged surface: 260.53  Volume: 404.375
  Hydrophobic surface: 573.587  Hydrophilic surface: 186.507
 
 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.