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ENAMINE-ZINC04500286

 MMsINC code: MMs01542712
Type: Neutral
Formula: C22H24N2O6
SMILES:   O1c2cc(C(=O)C)c(NC(=O)COC(=O)c3ccccc3NCCCC)cc2OC1
InChI:   InChI=1/C22H24N2O6/c1-3-4-9-23-17-8-6-5-7-15(17)22(27)28-12-21(26)24-18-11-20-19(29-13-30-20)10-16(18)14(2)25/h5-8,10-11,23H,3-4,9,12-13H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -4.87107  SlogP: 3.6254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230431  Sterimol/B1: 2.66588  Sterimol/B2: 3.11197  Sterimol/B3: 4.14764
  Sterimol/B4: 9.63874  Sterimol/L: 20.481 
 
 Surface and Volume Properties
  Accessible surface: 721.998  Positive charged surface: 486.316  Negative charged surface: 235.682  Volume: 385
  Hydrophobic surface: 538.04  Hydrophilic surface: 183.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.