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IBS-ZINC03985083

 MMsINC code: MMs01873239
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(C)c1cc(CC)c(-c2n[nH]cc2-c2ccc(OC)cc2)c(O)c1
InChI:   InChI=1/C19H20N2O3/c1-4-12-9-15(24-3)10-17(22)18(12)19-16(11-20-21-19)13-5-7-14(23-2)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)=105.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -5.37043  SlogP: 4.02887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184373  Sterimol/B1: 3.12784  Sterimol/B2: 4.74799  Sterimol/B3: 5.03028
  Sterimol/B4: 8.49007  Sterimol/L: 14.1482 
 
 Surface and Volume Properties
  Accessible surface: 570.752  Positive charged surface: 423.284  Negative charged surface: 147.468  Volume: 317.5
  Hydrophobic surface: 431.098  Hydrophilic surface: 139.654
 
 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.