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ASINEX-ZINC04938443

 MMsINC code: MMs00406310
Type: Neutral
Formula: C18H18N4O2
SMILES:   O(C)c1ccc(-n2nnc(C(=O)Nc3ccccc3C)c2C)cc1
InChI:   InChI=1/C18H18N4O2/c1-12-6-4-5-7-16(12)19-18(23)17-13(2)22(21-20-17)14-8-10-15(24-3)11-9-14/h4-11H,1-3H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -3.7062  SlogP: 3.14504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231595  Sterimol/B1: 2.18462  Sterimol/B2: 2.52224  Sterimol/B3: 3.61585
  Sterimol/B4: 6.4839  Sterimol/L: 19.6894 
 
 Surface and Volume Properties
  Accessible surface: 579.564  Positive charged surface: 340.378  Negative charged surface: 239.186  Volume: 309.375
  Hydrophobic surface: 495.69  Hydrophilic surface: 83.874
 
 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.