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ENAMINE-ZINC04469891

 MMsINC code: MMs01539920
Type: Neutral
Formula: C22H20N2O4
SMILES:   o1cccc1\C=C/1\CCCc2c\1nc1c(cccc1)c2C(OC(C(=O)N)C)=O
InChI:   InChI=1/C22H20N2O4/c1-13(21(23)25)28-22(26)19-16-8-2-3-10-18(16)24-20-14(6-4-9-17(19)20)12-15-7-5-11-27-15/h2-3,5,7-8,10-13H,4,6,9H2,1H3,(H2,23,25)/b14-12-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -5.70329  SlogP: 3.73527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449627  Sterimol/B1: 3.39804  Sterimol/B2: 3.84459  Sterimol/B3: 4.83523
  Sterimol/B4: 7.2708  Sterimol/L: 16.558 
 
 Surface and Volume Properties
  Accessible surface: 603.195  Positive charged surface: 353.899  Negative charged surface: 244.171  Volume: 352.5
  Hydrophobic surface: 441.914  Hydrophilic surface: 161.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.