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CHEMSTAR-ZINC04132448

 MMsINC code: MMs01108299
Type: Neutral
Formula: C20H23BrN2O3
SMILES:   Brc1cc(cc(OC)c1OC)\C=N\NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H23BrN2O3/c1-20(2,3)15-8-6-14(7-9-15)19(24)23-22-12-13-10-16(21)18(26-5)17(11-13)25-4/h6-12H,1-5H3,(H,23,24)/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.319 g/mol  logS: -6.74888  SlogP: 4.5277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176597  Sterimol/B1: 2.38534  Sterimol/B2: 4.8503  Sterimol/B3: 5.30755
  Sterimol/B4: 5.46727  Sterimol/L: 20.6456 
 
 Surface and Volume Properties
  Accessible surface: 675.798  Positive charged surface: 420.68  Negative charged surface: 255.118  Volume: 370.875
  Hydrophobic surface: 536.681  Hydrophilic surface: 139.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.