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ENAMINE-ZINC05549774

MMsINC code: MMs01620877

Type: Neutral
Formula: C20H20N2O4
SMILES:   o1cc(c2c1cc(OC)cc2)CC(=O)Nc1ccc(cc1)C(=O)N(C)C
InChI:   InChI=1/C20H20N2O4/c1-22(2)20(24)13-4-6-15(7-5-13)21-19(23)10-14-12-26-18-11-16(25-3)8-9-17(14)18/h4-9,11-12H,10H2,1-3H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -4.95219  SlogP: 3.32437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884077  Sterimol/B1: 3.181  Sterimol/B2: 3.21156  Sterimol/B3: 5.61491
  Sterimol/B4: 6.66206  Sterimol/L: 18.7089 
 
 Surface and Volume Properties
  Accessible surface: 625.494  Positive charged surface: 435.81  Negative charged surface: 185.89  Volume: 334
  Hydrophobic surface: 532.308  Hydrophilic surface: 93.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.