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ASINEX-ZINC00201088

 MMsINC code: MMs00091231
Type: Neutral
Formula: C18H22N4O2
SMILES:   O(CC)c1ccccc1C=1NC(=O)c2n(nc(c2N=1)C(C)(C)C)C
InChI:   InChI=1/C18H22N4O2/c1-6-24-12-10-8-7-9-11(12)16-19-13-14(17(23)20-16)22(5)21-15(13)18(2,3)4/h7-10H,6H2,1-5H3,(H,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -3.73861  SlogP: 3.2972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594066  Sterimol/B1: 2.49396  Sterimol/B2: 3.62117  Sterimol/B3: 3.62731
  Sterimol/B4: 9.47041  Sterimol/L: 14.0804 
 
 Surface and Volume Properties
  Accessible surface: 540.972  Positive charged surface: 370.62  Negative charged surface: 170.352  Volume: 321.75
  Hydrophobic surface: 400.613  Hydrophilic surface: 140.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.