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ASINEX-ZINC00868086

 MMsINC code: MMs00200499
Type: Neutral
Formula: C22H24N4O5
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=N\NC(=O)c1n[nH]c(c1)-c1ccccc1OCC
InChI:   InChI=1/C22H24N4O5/c1-5-31-18-9-7-6-8-15(18)16-12-17(25-24-16)22(27)26-23-13-14-10-19(28-2)21(30-4)20(11-14)29-3/h6-13H,5H2,1-4H3,(H,24,25)(H,26,27)/b23-13+

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Potential Energy
Epot(MMFF94)=148.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.457 g/mol  logS: -5.05102  SlogP: 3.2651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255149  Sterimol/B1: 2.10494  Sterimol/B2: 2.26633  Sterimol/B3: 4.97133
  Sterimol/B4: 9.14804  Sterimol/L: 21.9357 
 
 Surface and Volume Properties
  Accessible surface: 762.881  Positive charged surface: 561.492  Negative charged surface: 201.388  Volume: 400.25
  Hydrophobic surface: 579.88  Hydrophilic surface: 183.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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.