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ASINEX-ZINC00643753

 MMsINC code: MMs00144752
Type: Neutral
Formula: C22H20N4O3
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1cccc(OC)c1OC)C)-c1ccccc1
InChI:   InChI=1/C22H20N4O3/c1-13-18-19(15-10-7-11-17(27-2)20(15)28-3)16(12-23)21(24)29-22(18)26(25-13)14-8-5-4-6-9-14/h4-11,19H,24H2,1-3H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=121.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -5.16677  SlogP: 3.4161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162638  Sterimol/B1: 2.1925  Sterimol/B2: 2.77295  Sterimol/B3: 6.82776
  Sterimol/B4: 8.29699  Sterimol/L: 17.5338 
 
 Surface and Volume Properties
  Accessible surface: 629.985  Positive charged surface: 402.875  Negative charged surface: 227.11  Volume: 368.375
  Hydrophobic surface: 502.471  Hydrophilic surface: 127.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.