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ASINEX-ZINC04161195

 MMsINC code: MMs00312433
Type: Neutral
Formula: C22H26N6O3
SMILES:   o1c(ccc1C)-c1nn(nn1)CC(=O)N(Cc1ccccc1)CC(=O)NC1CCCC1
InChI:   InChI=1/C22H26N6O3/c1-16-11-12-19(31-16)22-24-26-28(25-22)15-21(30)27(13-17-7-3-2-4-8-17)14-20(29)23-18-9-5-6-10-18/h2-4,7-8,11-12,18H,5-6,9-10,13-15H2,1H3,(H,23,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.489 g/mol  logS: -4.75894  SlogP: 2.86192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513054  Sterimol/B1: 2.41691  Sterimol/B2: 3.87496  Sterimol/B3: 4.49008
  Sterimol/B4: 11.5259  Sterimol/L: 17.757 
 
 Surface and Volume Properties
  Accessible surface: 746.837  Positive charged surface: 447.942  Negative charged surface: 298.895  Volume: 404
  Hydrophobic surface: 597.576  Hydrophilic surface: 149.261
 
 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.