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ASINEX-ZINC04129750

 MMsINC code: MMs00306951
Type: Neutral
Formula: C24H24N4O2
SMILES:   O(CCCC)c1ccc(cc1)C1=NNC(=Nc2c1cc(OC)cc2)c1cccnc1
InChI:   InChI=1/C24H24N4O2/c1-3-4-14-30-19-9-7-17(8-10-19)23-21-15-20(29-2)11-12-22(21)26-24(28-27-23)18-6-5-13-25-16-18/h5-13,15-16H,3-4,14H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -5.7648  SlogP: 4.703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558012  Sterimol/B1: 3.10074  Sterimol/B2: 4.7666  Sterimol/B3: 4.81859
  Sterimol/B4: 9.05295  Sterimol/L: 20.1751 
 
 Surface and Volume Properties
  Accessible surface: 721.861  Positive charged surface: 515.757  Negative charged surface: 206.104  Volume: 395.875
  Hydrophobic surface: 621.089  Hydrophilic surface: 100.772
 
 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.