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CHEMBLOCK-ZINC00081733

MMsINC code: MMs00494791

Type: Tautomer
Formula: C19H18N2O4
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CC(O)C)C1=O)c1cccnc1
InChI:   InChI=1/C19H18N2O4/c1-12(22)11-21-16(14-8-5-9-20-10-14)15(18(24)19(21)25)17(23)13-6-3-2-4-7-13/h2-10,12,16,22-23H,11H2,1H3/b17-15+/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.363 g/mol  logS: -2.72913  SlogP: 1.9796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137319  Sterimol/B1: 3.29569  Sterimol/B2: 3.30009  Sterimol/B3: 4.46195
  Sterimol/B4: 7.97598  Sterimol/L: 15.2898 
 
 Surface and Volume Properties
  Accessible surface: 566.37  Positive charged surface: 357.442  Negative charged surface: 208.928  Volume: 316.75
  Hydrophobic surface: 405.556  Hydrophilic surface: 160.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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MMs00494789
CHEMBLOCK-ZINC00081733