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IBS-ZINC00542609

 MMsINC code: MMs01751342
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(CC)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccc(OC)cc1
InChI:   InChI=1/C19H20N2O3/c1-4-24-15-9-10-16(17(22)11-15)19-18(12(2)20-21-19)13-5-7-14(23-3)8-6-13/h5-11,22H,4H2,1-3H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -5.02189  SlogP: 4.16502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107273  Sterimol/B1: 3.35054  Sterimol/B2: 4.02908  Sterimol/B3: 6.21739
  Sterimol/B4: 6.77955  Sterimol/L: 15.1652 
 
 Surface and Volume Properties
  Accessible surface: 592.251  Positive charged surface: 414.074  Negative charged surface: 178.178  Volume: 320.375
  Hydrophobic surface: 447.687  Hydrophilic surface: 144.564
 
 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.