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ASINEX-ZINC00195662

 MMsINC code: MMs00089976
Type: Neutral
Formula: C19H17N3O3
SMILES:   OC=1c2c(N(CC=C)C(=O)C=1C(=O)Nc1nccc(c1)C)cccc2
InChI:   InChI=1/C19H17N3O3/c1-3-10-22-14-7-5-4-6-13(14)17(23)16(19(22)25)18(24)21-15-11-12(2)8-9-20-15/h3-9,11,23H,1,10H2,2H3,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.363 g/mol  logS: -3.81257  SlogP: 2.83042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050319  Sterimol/B1: 2.31724  Sterimol/B2: 4.50539  Sterimol/B3: 4.59853
  Sterimol/B4: 6.71205  Sterimol/L: 16.2737 
 
 Surface and Volume Properties
  Accessible surface: 583.137  Positive charged surface: 349.392  Negative charged surface: 233.745  Volume: 315.75
  Hydrophobic surface: 411.832  Hydrophilic surface: 171.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.