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IBS-ZINC00517397

 MMsINC code: MMs01743776
Type: Neutral
Formula: C20H22N2O3
SMILES:   O(C)c1cc(O)c(cc1CC)-c1n[nH]c(C)c1-c1ccc(OC)cc1
InChI:   InChI=1/C20H22N2O3/c1-5-13-10-16(17(23)11-18(13)25-4)20-19(12(2)21-22-20)14-6-8-15(24-3)9-7-14/h6-11,23H,5H2,1-4H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -5.37037  SlogP: 4.33729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222225  Sterimol/B1: 2.12751  Sterimol/B2: 5.69505  Sterimol/B3: 6.59271
  Sterimol/B4: 7.33339  Sterimol/L: 13.6426 
 
 Surface and Volume Properties
  Accessible surface: 601.094  Positive charged surface: 444.247  Negative charged surface: 156.847  Volume: 334.875
  Hydrophobic surface: 462.049  Hydrophilic surface: 139.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.