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AURORAFEINCHEMIE-ZINC02640266

 MMsINC code: MMs00455287
Type: Neutral
Formula: C22H24N2O5
SMILES:   o1cccc1C(=O)NC(C(C)C)C(OCC(=O)c1c2c([nH]c1)c(ccc2)CC)=O
InChI:   InChI=1/C22H24N2O5/c1-4-14-7-5-8-15-16(11-23-20(14)15)17(25)12-29-22(27)19(13(2)3)24-21(26)18-9-6-10-28-18/h5-11,13,19,23H,4,12H2,1-3H3,(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -5.48634  SlogP: 3.50377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187423  Sterimol/B1: 2.36097  Sterimol/B2: 3.26284  Sterimol/B3: 3.99366
  Sterimol/B4: 6.77621  Sterimol/L: 21.4305 
 
 Surface and Volume Properties
  Accessible surface: 681.442  Positive charged surface: 395.043  Negative charged surface: 280.841  Volume: 379.375
  Hydrophobic surface: 494.977  Hydrophilic surface: 186.465
 
 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.