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PUBCHEM-ZINC00580654

 MMsINC code: MMs02709515
Type: Neutral
Formula: C20H17N3O3
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C20H17N3O3/c1-13(24)22-16-9-6-15(7-10-16)20(26)23-21-12-18-17-5-3-2-4-14(17)8-11-19(18)25/h2-12,25H,1H3,(H,22,24)(H,23,26)/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.374 g/mol  logS: -5.26353  SlogP: 3.2677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00355897  Sterimol/B1: 2.5441  Sterimol/B2: 2.54499  Sterimol/B3: 3.77668
  Sterimol/B4: 6.28271  Sterimol/L: 20.0225 
 
 Surface and Volume Properties
  Accessible surface: 619.329  Positive charged surface: 353.937  Negative charged surface: 254.002  Volume: 328.625
  Hydrophobic surface: 462.131  Hydrophilic surface: 157.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.