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ENAMINE-ZINC03470177

 MMsINC code: MMs01461030
Type: Neutral
Formula: C22H28N2O5
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCC(=O)N(C)C2CCCCC2)=O)c1C
InChI:   InChI=1/C22H28N2O5/c1-15-20(16(2)29-23-15)13-27-19-11-7-8-17(12-19)22(26)28-14-21(25)24(3)18-9-5-4-6-10-18/h7-8,11-12,18H,4-6,9-10,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -4.39574  SlogP: 4.08474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436979  Sterimol/B1: 2.1245  Sterimol/B2: 3.81431  Sterimol/B3: 5.1889
  Sterimol/B4: 7.14959  Sterimol/L: 22.2955 
 
 Surface and Volume Properties
  Accessible surface: 721.866  Positive charged surface: 468.901  Negative charged surface: 252.965  Volume: 391.875
  Hydrophobic surface: 617.238  Hydrophilic surface: 104.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.