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CHEMBRIDGE-ZINC00453375

MMsINC code: MMs00619569

Type: Neutral
Formula: C20H20N2O2
SMILES:   O(CC(C)C)c1ccc(cc1)-c1nn(cc1C=O)-c1ccccc1
InChI:   InChI=1/C20H20N2O2/c1-15(2)14-24-19-10-8-16(9-11-19)20-17(13-23)12-22(21-20)18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.6506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.392 g/mol  logS: -4.72121  SlogP: 4.3866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0162783  Sterimol/B1: 2.54943  Sterimol/B2: 3.05899  Sterimol/B3: 3.71365
  Sterimol/B4: 7.59008  Sterimol/L: 19.7242 
 
 Surface and Volume Properties
  Accessible surface: 605.632  Positive charged surface: 349.332  Negative charged surface: 256.3  Volume: 323.75
  Hydrophobic surface: 472.804  Hydrophilic surface: 132.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.