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IBS-ZINC05025369

 MMsINC code: MMs01913543
Type: Neutral
Formula: C22H22N6O3
SMILES:   O(CCn1c2c(nc1N\N=C\c1ccc(cc1)C)N(C)C(=O)NC2=O)c1ccccc1
InChI:   InChI=1/C22H22N6O3/c1-15-8-10-16(11-9-15)14-23-26-21-24-19-18(20(29)25-22(30)27(19)2)28(21)12-13-31-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,24,26)(H,25,29,30)/b23-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.457 g/mol  logS: -5.33673  SlogP: 3.28252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059952  Sterimol/B1: 3.95335  Sterimol/B2: 4.33649  Sterimol/B3: 4.57598
  Sterimol/B4: 9.67143  Sterimol/L: 18.6547 
 
 Surface and Volume Properties
  Accessible surface: 731.875  Positive charged surface: 467.002  Negative charged surface: 264.872  Volume: 392.5
  Hydrophobic surface: 550.402  Hydrophilic surface: 181.473
 
 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.