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PUBCHEM-ZINC05235513

 MMsINC code: MMs03226773
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1CCCOc2c1cc(cc2)-c1c(n[nH]c1C)-c1ccc(OCC)cc1O
InChI:   InChI=1/C21H22N2O4/c1-3-25-15-6-7-16(17(24)12-15)21-20(13(2)22-23-21)14-5-8-18-19(11-14)27-10-4-9-26-18/h5-8,11-12,24H,3-4,9-10H2,1-2H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -5.42288  SlogP: 4.31772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892193  Sterimol/B1: 2.5514  Sterimol/B2: 3.19953  Sterimol/B3: 4.42772
  Sterimol/B4: 9.55642  Sterimol/L: 15.913 
 
 Surface and Volume Properties
  Accessible surface: 635.411  Positive charged surface: 453.063  Negative charged surface: 182.348  Volume: 351.25
  Hydrophobic surface: 480.672  Hydrophilic surface: 154.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.