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IBS-ZINC02253678

MMsINC code: MMs01815901

Type: Neutral
Formula: C22H22N6O2
SMILES:   O(CCNC(=O)c1c2nc3c(nc2n(\N=C\c2ccc(cc2)C)c1N)cccc3)C
InChI:   InChI=1/C22H22N6O2/c1-14-7-9-15(10-8-14)13-25-28-20(23)18(22(29)24-11-12-30-2)19-21(28)27-17-6-4-3-5-16(17)26-19/h3-10,13H,11-12,23H2,1-2H3,(H,24,29)/b25-13+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=135.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.458 g/mol  logS: -5.34838  SlogP: 2.73352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820159  Sterimol/B1: 3.90888  Sterimol/B2: 4.68836  Sterimol/B3: 4.75806
  Sterimol/B4: 10.1642  Sterimol/L: 18.1465 
 
 Surface and Volume Properties
  Accessible surface: 738.317  Positive charged surface: 488.475  Negative charged surface: 249.842  Volume: 387.75
  Hydrophobic surface: 584.914  Hydrophilic surface: 153.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.