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PUBCHEM-ZINC05384718

MMsINC code: MMs03254286

Type: Neutral
Formula: C18H19BrN2O3
SMILES:   Brc1cc(cc(OC)c1O)\C=N\NC(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C18H19BrN2O3/c1-11(2)13-4-6-14(7-5-13)18(23)21-20-10-12-8-15(19)17(22)16(9-12)24-3/h4-11,22H,1-3H3,(H,21,23)/b20-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.265 g/mol  logS: -5.82133  SlogP: 4.0506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017337  Sterimol/B1: 2.36539  Sterimol/B2: 3.91066  Sterimol/B3: 4.88336
  Sterimol/B4: 6.87233  Sterimol/L: 18.8281 
 
 Surface and Volume Properties
  Accessible surface: 645.096  Positive charged surface: 374.659  Negative charged surface: 270.437  Volume: 335.25
  Hydrophobic surface: 479.238  Hydrophilic surface: 165.858
 
 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.