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PUBCHEM-ZINC04690458

 MMsINC code: MMs03157364
Type: Neutral
Formula: C19H21N3O4
SMILES:   Oc1cc(O)ccc1C(=O)NN\C(=C/C(=O)NC(C)c1ccccc1)\C
InChI:   InChI=1/C19H21N3O4/c1-12(10-18(25)20-13(2)14-6-4-3-5-7-14)21-22-19(26)16-9-8-15(23)11-17(16)24/h3-11,13,21,23-24H,1-2H3,(H,20,25)(H,22,26)/b12-10-/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -3.35081  SlogP: 2.2089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246383  Sterimol/B1: 2.23269  Sterimol/B2: 3.21131  Sterimol/B3: 5.06698
  Sterimol/B4: 6.71946  Sterimol/L: 20.869 
 
 Surface and Volume Properties
  Accessible surface: 643.363  Positive charged surface: 374.002  Negative charged surface: 269.361  Volume: 338.125
  Hydrophobic surface: 459.231  Hydrophilic surface: 184.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03157365
PUBCHEM-ZINC04690458