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IBS-ZINC04527929

 MMsINC code: MMs01886678
Type: Neutral
Formula: C22H22N6O3
SMILES:   O(C)c1ccc(cc1)\C=N\Nc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1ccccc1
InChI:   InChI=1/C22H22N6O3/c1-26-19-18(20(29)27(2)22(26)30)28(14-16-7-5-4-6-8-16)21(24-19)25-23-13-15-9-11-17(31-3)12-10-15/h4-13H,14H2,1-3H3,(H,24,25)/b23-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.457 g/mol  logS: -4.73038  SlogP: 3.2942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493177  Sterimol/B1: 2.48349  Sterimol/B2: 3.4289  Sterimol/B3: 4.28713
  Sterimol/B4: 10.3847  Sterimol/L: 18.5882 
 
 Surface and Volume Properties
  Accessible surface: 706.818  Positive charged surface: 494.827  Negative charged surface: 211.991  Volume: 392.25
  Hydrophobic surface: 570.335  Hydrophilic surface: 136.483
 
 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.