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ASINEX-ZINC00641565

 MMsINC code: MMs00144686
Type: Neutral
Formula: C20H22N4O2
SMILES:   O1CCCC1CNc1nc(nc2c1cccc2)Nc1ccccc1OC
InChI:   InChI=1/C20H22N4O2/c1-25-18-11-5-4-10-17(18)23-20-22-16-9-3-2-8-15(16)19(24-20)21-13-14-7-6-12-26-14/h2-5,8-11,14H,6-7,12-13H2,1H3,(H2,21,22,23,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -5.2096  SlogP: 3.9729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295259  Sterimol/B1: 2.39896  Sterimol/B2: 2.45904  Sterimol/B3: 4.17569
  Sterimol/B4: 11.0766  Sterimol/L: 17.2198 
 
 Surface and Volume Properties
  Accessible surface: 641.191  Positive charged surface: 462.3  Negative charged surface: 173.326  Volume: 340.625
  Hydrophobic surface: 560.616  Hydrophilic surface: 80.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.