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IBS-ZINC02398861

 MMsINC code: MMs01851140
Type: Neutral
Formula: C22H22N4O3
SMILES:   O(CC(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CCC)c1ccccc1
InChI:   InChI=1/C22H22N4O3/c1-3-11-26-22-18(13-15-12-17(28-2)9-10-19(15)23-22)21(25-26)24-20(27)14-29-16-7-5-4-6-8-16/h4-10,12-13H,3,11,14H2,1-2H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -6.32464  SlogP: 4.287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112616  Sterimol/B1: 2.01563  Sterimol/B2: 2.45726  Sterimol/B3: 3.2279
  Sterimol/B4: 12.0096  Sterimol/L: 20.3031 
 
 Surface and Volume Properties
  Accessible surface: 698.533  Positive charged surface: 463.249  Negative charged surface: 224.917  Volume: 373.375
  Hydrophobic surface: 579.472  Hydrophilic surface: 119.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.