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ASINEX-ZINC04113588

 MMsINC code: MMs00304431
Type: Neutral
Formula: C22H24N2O6
SMILES:   O(CC)c1cc(ccc1O)C1NC(=O)NC(C)=C1C(OCCOc1ccccc1)=O
InChI:   InChI=1/C22H24N2O6/c1-3-28-18-13-15(9-10-17(18)25)20-19(14(2)23-22(27)24-20)21(26)30-12-11-29-16-7-5-4-6-8-16/h4-10,13,20,25H,3,11-12H2,1-2H3,(H2,23,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -4.37792  SlogP: 3.1365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138331  Sterimol/B1: 2.73597  Sterimol/B2: 3.35614  Sterimol/B3: 5.71055
  Sterimol/B4: 9.33326  Sterimol/L: 16.8295 
 
 Surface and Volume Properties
  Accessible surface: 677.464  Positive charged surface: 443.701  Negative charged surface: 233.763  Volume: 383.75
  Hydrophobic surface: 478.029  Hydrophilic surface: 199.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.