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IBS-ZINC00660212

 MMsINC code: MMs01756577
Type: Neutral
Formula: C22H18N4O3
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1ccc(OC(=O)C)cc1)C)-c1ccccc1
InChI:   InChI=1/C22H18N4O3/c1-13-19-20(15-8-10-17(11-9-15)28-14(2)27)18(12-23)21(24)29-22(19)26(25-13)16-6-4-3-5-7-16/h3-11,20H,24H2,1-2H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=109.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.411 g/mol  logS: -5.41953  SlogP: 3.3242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141601  Sterimol/B1: 2.43063  Sterimol/B2: 4.44392  Sterimol/B3: 6.96053
  Sterimol/B4: 7.8519  Sterimol/L: 17.6728 
 
 Surface and Volume Properties
  Accessible surface: 645.941  Positive charged surface: 353.648  Negative charged surface: 292.293  Volume: 362.875
  Hydrophobic surface: 477.899  Hydrophilic surface: 168.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.