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ENAMINE-ZINC05198895

 MMsINC code: MMs01595783
Type: Neutral
Formula: C22H20N2O5
SMILES:   O=C1N(Cc2cc(ccc2)C(OC(C(=O)NC2CC2)C)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C22H20N2O5/c1-13(19(25)23-16-9-10-16)29-22(28)15-6-4-5-14(11-15)12-24-20(26)17-7-2-3-8-18(17)21(24)27/h2-8,11,13,16H,9-10,12H2,1H3,(H,23,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.411 g/mol  logS: -5.13652  SlogP: 2.5731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432485  Sterimol/B1: 2.84226  Sterimol/B2: 3.33628  Sterimol/B3: 4.67014
  Sterimol/B4: 6.91395  Sterimol/L: 20.3937 
 
 Surface and Volume Properties
  Accessible surface: 682.466  Positive charged surface: 394.515  Negative charged surface: 287.95  Volume: 369.25
  Hydrophobic surface: 467.704  Hydrophilic surface: 214.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.