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PUBCHEM-ZINC04699180

 MMsINC code: MMs03159237
Type: Neutral
Formula: C22H22N2O4
SMILES:   o1cc(nc1-c1ccccc1)COC(=O)C(NC(=O)c1ccccc1)CCC
InChI:   InChI=1/C22H22N2O4/c1-2-9-19(24-20(25)16-10-5-3-6-11-16)22(26)28-15-18-14-27-21(23-18)17-12-7-4-8-13-17/h3-8,10-14,19H,2,9,15H2,1H3,(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -6.40439  SlogP: 4.2499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217473  Sterimol/B1: 2.17898  Sterimol/B2: 2.526  Sterimol/B3: 4.38336
  Sterimol/B4: 8.57046  Sterimol/L: 22.121 
 
 Surface and Volume Properties
  Accessible surface: 693.256  Positive charged surface: 405.003  Negative charged surface: 288.253  Volume: 365
  Hydrophobic surface: 579.055  Hydrophilic surface: 114.201
 
 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.