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ASINEX-ZINC00860691

 MMsINC code: MMs00196946
Type: Neutral
Formula: C22H20N2O6
SMILES:   O1c2c(C=C(C(=O)NNC(=O)c3cc(OC)c(OC)cc3)C1=O)cccc2CC=C
InChI:   InChI=1/C22H20N2O6/c1-4-6-13-7-5-8-14-11-16(22(27)30-19(13)14)21(26)24-23-20(25)15-9-10-17(28-2)18(12-15)29-3/h4-5,7-12H,1,6H2,2-3H3,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.41 g/mol  logS: -6.26447  SlogP: 2.19587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140533  Sterimol/B1: 3.27656  Sterimol/B2: 3.28658  Sterimol/B3: 3.43102
  Sterimol/B4: 7.41795  Sterimol/L: 21.0785 
 
 Surface and Volume Properties
  Accessible surface: 701.299  Positive charged surface: 444.07  Negative charged surface: 257.229  Volume: 374
  Hydrophobic surface: 497.081  Hydrophilic surface: 204.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.