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IBS-ZINC05030804

 MMsINC code: MMs01915988
Type: Neutral
Formula: C22H22N6O2
SMILES:   Oc1cc(ccc1)\C=N\n1c2nc3c(nc2c(C(=O)NCC(C)C)c1N)cccc3
InChI:   InChI=1/C22H22N6O2/c1-13(2)11-24-22(30)18-19-21(27-17-9-4-3-8-16(17)26-19)28(20(18)23)25-12-14-6-5-7-15(29)10-14/h3-10,12-13,29H,11,23H2,1-2H3,(H,24,30)/b25-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.458 g/mol  logS: -5.10062  SlogP: 3.1403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796105  Sterimol/B1: 3.1953  Sterimol/B2: 3.60378  Sterimol/B3: 4.73429
  Sterimol/B4: 10.4437  Sterimol/L: 18.1215 
 
 Surface and Volume Properties
  Accessible surface: 721.451  Positive charged surface: 446.246  Negative charged surface: 275.206  Volume: 386.5
  Hydrophobic surface: 491.83  Hydrophilic surface: 229.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.