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CHEMBRIDGE-ZINC01193960

 MMsINC code: MMs00685233
Type: Neutral
Formula: C23H21BrN2O3
SMILES:   Brc1cc(C(NCC(OC)=O)c2ccccc2)c(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C23H21BrN2O3/c1-29-21(27)15-25-22(16-8-4-2-5-9-16)19-14-18(24)12-13-20(19)26-23(28)17-10-6-3-7-11-17/h2-14,22,25H,15H2,1H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.336 g/mol  logS: -6.36183  SlogP: 4.6489  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19639  Sterimol/B1: 2.16442  Sterimol/B2: 2.82262  Sterimol/B3: 7.43629
  Sterimol/B4: 9.66652  Sterimol/L: 17.1062 
 
 Surface and Volume Properties
  Accessible surface: 691.331  Positive charged surface: 365.095  Negative charged surface: 326.236  Volume: 397.875
  Hydrophobic surface: 612.604  Hydrophilic surface: 78.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.