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ASINEX-ZINC00806486

 MMsINC code: MMs00172847
Type: Neutral
Formula: C22H20N4O4
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1c(OC)cc(OC)cc1OC)-c1ccccc1
InChI:   InChI=1/C22H20N4O4/c1-27-13-9-15(28-2)18(16(10-13)29-3)17-14(11-23)21(24)30-22-19(17)20(25-26-22)12-7-5-4-6-8-12/h4-10,17H,24H2,1-3H3,(H,25,26)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -5.58107  SlogP: 3.32068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.425304  Sterimol/B1: 2.55953  Sterimol/B2: 3.64042  Sterimol/B3: 6.97783
  Sterimol/B4: 10.0586  Sterimol/L: 12.9743 
 
 Surface and Volume Properties
  Accessible surface: 611.01  Positive charged surface: 421.533  Negative charged surface: 189.477  Volume: 371.875
  Hydrophobic surface: 421.8  Hydrophilic surface: 189.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.