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PUBCHEM-ZINC00253887

 MMsINC code: MMs02646008
Type: Neutral
Formula: C20H17N3O3
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C20H17N3O3/c1-13(24)22-16-7-4-6-15(11-16)20(26)23-21-12-18-17-8-3-2-5-14(17)9-10-19(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)=122.899 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: 0.00369595  Sterimol/B1: 2.54552  Sterimol/B2: 2.56125  Sterimol/B3: 3.43413
  Sterimol/B4: 7.13562  Sterimol/L: 19.7124 
 
 Surface and Volume Properties
  Accessible surface: 616.832  Positive charged surface: 352.391  Negative charged surface: 253.111  Volume: 325.375
  Hydrophobic surface: 460.429  Hydrophilic surface: 156.403
 
 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.