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ASINEX-ZINC04945084

 MMsINC code: MMs00410022
Type: Neutral
Formula: C18H20N4O
SMILES:   Oc1n(nc(C)c1Cc1ccccc1C)-c1nc(cc(n1)C)C
InChI:   InChI=1/C18H20N4O/c1-11-7-5-6-8-15(11)10-16-14(4)21-22(17(16)23)18-19-12(2)9-13(3)20-18/h5-9,23H,10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -4.20972  SlogP: 3.19235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106148  Sterimol/B1: 2.10977  Sterimol/B2: 4.39373  Sterimol/B3: 5.90125
  Sterimol/B4: 6.2386  Sterimol/L: 15.6449 
 
 Surface and Volume Properties
  Accessible surface: 585.851  Positive charged surface: 367.612  Negative charged surface: 218.239  Volume: 308.375
  Hydrophobic surface: 516.854  Hydrophilic surface: 68.997
 
 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.