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IBS-ZINC02258063

 MMsINC code: MMs01816928
Type: Neutral
Formula: C22H22N6O2
SMILES:   O(CCNC(=O)c1c2nc3c(nc2n(\N=C\c2ccccc2C)c1N)cccc3)C
InChI:   InChI=1/C22H22N6O2/c1-14-7-3-4-8-15(14)13-25-28-20(23)18(22(29)24-11-12-30-2)19-21(28)27-17-10-6-5-9-16(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)=151.479 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: 0.119892  Sterimol/B1: 2.60052  Sterimol/B2: 5.07591  Sterimol/B3: 6.1822
  Sterimol/B4: 9.2941  Sterimol/L: 17.155 
 
 Surface and Volume Properties
  Accessible surface: 718.846  Positive charged surface: 475.494  Negative charged surface: 243.352  Volume: 385.625
  Hydrophobic surface: 578.148  Hydrophilic surface: 140.698
 
 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.