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ASINEX-ZINC04632239

 MMsINC code: MMs00356763
Type: Tautomer
Formula: C18H22N2O6
SMILES:   O(C)c1cc(ccc1OC)C1C2C(=NNC2=O)CC(O)(C)C1C(OC)=O
InChI:   InChI=1/C18H22N2O6/c1-18(23)8-10-14(16(21)20-19-10)13(15(18)17(22)26-4)9-5-6-11(24-2)12(7-9)25-3/h5-7,13-15,23H,8H2,1-4H3,(H,20,21)/t13-,14+,15+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.382 g/mol  logS: -2.33124  SlogP: 0.8333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236807  Sterimol/B1: 2.44182  Sterimol/B2: 4.09958  Sterimol/B3: 6.40256
  Sterimol/B4: 7.39963  Sterimol/L: 13.9915 
 
 Surface and Volume Properties
  Accessible surface: 572.119  Positive charged surface: 433.688  Negative charged surface: 138.431  Volume: 324.625
  Hydrophobic surface: 383.574  Hydrophilic surface: 188.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs00356762
ASINEX-ZINC04632239