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IBS-ZINC05208518

 MMsINC code: MMs01930967
Type: Neutral
Formula: C22H22N6O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)\C=N\Nc1nc2N(C)C(=O)NC(=O)c2n1CC
InChI:   InChI=1/C22H22N6O3/c1-3-28-18-19(27(2)22(30)25-20(18)29)24-21(28)26-23-13-15-9-11-17(12-10-15)31-14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H,24,26)(H,25,29,30)/b23-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.457 g/mol  logS: -5.16358  SlogP: 3.7604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215982  Sterimol/B1: 2.73692  Sterimol/B2: 2.7694  Sterimol/B3: 4.55225
  Sterimol/B4: 8.82576  Sterimol/L: 21.7234 
 
 Surface and Volume Properties
  Accessible surface: 734.319  Positive charged surface: 478.915  Negative charged surface: 255.404  Volume: 391.25
  Hydrophobic surface: 523.733  Hydrophilic surface: 210.586
 
 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.