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IBS-ZINC05346353

MMsINC code: MMs01941948

Type: Neutral
Formula: C19H20N2O3
SMILES:   O(C)c1cc2cc([nH]c2cc1OC)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C19H20N2O3/c1-12(13-7-5-4-6-8-13)20-19(22)16-9-14-10-17(23-2)18(24-3)11-15(14)21-16/h4-12,21H,1-3H3,(H,20,22)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.5259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -4.1697  SlogP: 3.7716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037399  Sterimol/B1: 2.18752  Sterimol/B2: 2.80371  Sterimol/B3: 5.08826
  Sterimol/B4: 7.42046  Sterimol/L: 17.8261 
 
 Surface and Volume Properties
  Accessible surface: 604.776  Positive charged surface: 397.292  Negative charged surface: 202.904  Volume: 319.625
  Hydrophobic surface: 508.993  Hydrophilic surface: 95.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.