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PUBCHEM-ZINC05986132

 MMsINC code: MMs03478286
Type: Neutral
Formula: C22H22N2O6
SMILES:   O=C1C(C(=O)c2ccncc2)C(N(CCCOC)C1=O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H22N2O6/c1-29-13-3-12-24-18(14-4-6-16(7-5-14)22(28)30-2)17(20(26)21(24)27)19(25)15-8-10-23-11-9-15/h4-11,17-18H,3,12-13H2,1-2H3/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -3.22894  SlogP: 1.9517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138285  Sterimol/B1: 2.39967  Sterimol/B2: 3.1632  Sterimol/B3: 5.64398
  Sterimol/B4: 12.581  Sterimol/L: 16.5808 
 
 Surface and Volume Properties
  Accessible surface: 694.675  Positive charged surface: 483.514  Negative charged surface: 211.161  Volume: 383.375
  Hydrophobic surface: 533.591  Hydrophilic surface: 161.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03478288
PUBCHEM-ZINC05986132


MMs03478289
PUBCHEM-ZINC05986132


MMs03478287
PUBCHEM-ZINC05986132


MMs03478290
PUBCHEM-ZINC05986132