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AURORAFEINCHEMIE-ZINC02093235

 MMsINC code: MMs00449525
Type: Neutral
Formula: C21H21N3O5
SMILES:   O1CCOc2c1cc(NC(=O)NC(Cc1c3c([nH]c1)cccc3)C(OC)=O)cc2
InChI:   InChI=1/C21H21N3O5/c1-27-20(25)17(10-13-12-22-16-5-3-2-4-15(13)16)24-21(26)23-14-6-7-18-19(11-14)29-9-8-28-18/h2-7,11-12,17,22H,8-10H2,1H3,(H2,23,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -4.20523  SlogP: 2.84487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831378  Sterimol/B1: 2.09425  Sterimol/B2: 3.91804  Sterimol/B3: 4.31688
  Sterimol/B4: 11.6347  Sterimol/L: 15.8904 
 
 Surface and Volume Properties
  Accessible surface: 664.49  Positive charged surface: 461.298  Negative charged surface: 200.412  Volume: 362.625
  Hydrophobic surface: 529.234  Hydrophilic surface: 135.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.