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MAYBRIDGE-ZINC00137998

 MMsINC code: MMs02138763
Type: Neutral
Formula: C20H19N3O3
SMILES:   o1nc(-c2ccccc2)c(C(=O)N\N=C\c2ccc(OCC)cc2)c1C
InChI:   InChI=1/C20H19N3O3/c1-3-25-17-11-9-15(10-12-17)13-21-22-20(24)18-14(2)26-23-19(18)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H,22,24)/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -5.27066  SlogP: 3.81262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595726  Sterimol/B1: 2.5171  Sterimol/B2: 5.5825  Sterimol/B3: 5.67576
  Sterimol/B4: 6.82414  Sterimol/L: 18.227 
 
 Surface and Volume Properties
  Accessible surface: 654.49  Positive charged surface: 369.165  Negative charged surface: 285.325  Volume: 338.625
  Hydrophobic surface: 531.363  Hydrophilic surface: 123.127
 
 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.