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CHEMDIV-ZINC01463807

 MMsINC code: MMs00866424
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1CCOc2c1cc(cc2)-c1c(n[nH]c1C)-c1cc(CCC)c(O)cc1O
InChI:   InChI=1/C21H22N2O4/c1-3-4-13-9-15(17(25)11-16(13)24)21-20(12(2)22-23-21)14-5-6-18-19(10-14)27-8-7-26-18/h5-6,9-11,24-25H,3-4,7-8H2,1-2H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -5.67248  SlogP: 4.18699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188457  Sterimol/B1: 2.29188  Sterimol/B2: 3.34757  Sterimol/B3: 6.09602
  Sterimol/B4: 9.02662  Sterimol/L: 12.7788 
 
 Surface and Volume Properties
  Accessible surface: 621.446  Positive charged surface: 436.968  Negative charged surface: 184.479  Volume: 350
  Hydrophobic surface: 436.322  Hydrophilic surface: 185.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.