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IBS-ZINC01801799

 MMsINC code: MMs01775717
Type: Neutral
Formula: C22H18N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1[nH]nc(-c2ccccc2)c1C
InChI:   InChI=1/C22H18N4O2/c1-14-20(16-8-3-2-4-9-16)24-25-21(14)22(28)26-23-13-18-17-10-6-5-7-15(17)11-12-19(18)27/h2-13,27H,1H3,(H,24,25)(H,26,28)/b23-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -6.19869  SlogP: 4.00782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00627467  Sterimol/B1: 2.44076  Sterimol/B2: 2.93256  Sterimol/B3: 3.09517
  Sterimol/B4: 6.87228  Sterimol/L: 21.1641 
 
 Surface and Volume Properties
  Accessible surface: 640.501  Positive charged surface: 359.187  Negative charged surface: 271.199  Volume: 354.25
  Hydrophobic surface: 483.82  Hydrophilic surface: 156.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.