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ASINEX-ZINC00420060

 MMsINC code: MMs00133058
Type: Neutral
Formula: C19H19N3O3
SMILES:   o1c(nnc1-c1ccc(OC)cc1)-c1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C19H19N3O3/c1-23-17-8-4-15(5-9-17)19-21-20-18(25-19)14-2-6-16(7-3-14)22-10-12-24-13-11-22/h2-9H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -6.30684  SlogP: 3.2488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109696  Sterimol/B1: 2.5515  Sterimol/B2: 2.96774  Sterimol/B3: 3.06449
  Sterimol/B4: 6.41751  Sterimol/L: 19.924 
 
 Surface and Volume Properties
  Accessible surface: 605.923  Positive charged surface: 412.48  Negative charged surface: 193.442  Volume: 323.25
  Hydrophobic surface: 502.901  Hydrophilic surface: 103.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.