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PUBCHEM-ZINC02973584

 MMsINC code: MMs02970555
Type: Neutral
Formula: C24H23BrN2O2
SMILES:   Brc1cc(C(C)(C)C)c(O)c(c1)\C=N\NC(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H23BrN2O2/c1-24(2,3)21-14-20(25)13-19(22(21)28)15-26-27-23(29)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-15,28H,1-3H3,(H,27,29)/b26-15+

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Potential Energy
Epot(MMFF94)=152.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.364 g/mol  logS: -8.3991  SlogP: 5.8831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119441  Sterimol/B1: 3.45875  Sterimol/B2: 3.62291  Sterimol/B3: 3.62532
  Sterimol/B4: 7.27251  Sterimol/L: 21.5866 
 
 Surface and Volume Properties
  Accessible surface: 718.08  Positive charged surface: 353.471  Negative charged surface: 353.216  Volume: 407.375
  Hydrophobic surface: 581.207  Hydrophilic surface: 136.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.