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PUBCHEM-ZINC04188312

 MMsINC code: MMs03097540
Type: Neutral
Formula: C21H24BrN3O3
SMILES:   Brc1cc(ccc1)C(=O)Nc1cc(C(=O)NCCOC)c(N2CCCC2)cc1
InChI:   InChI=1/C21H24BrN3O3/c1-28-12-9-23-21(27)18-14-17(7-8-19(18)25-10-2-3-11-25)24-20(26)15-5-4-6-16(22)13-15/h4-8,13-14H,2-3,9-12H2,1H3,(H,23,27)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.345 g/mol  logS: -5.21382  SlogP: 3.6778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049556  Sterimol/B1: 2.32628  Sterimol/B2: 2.83267  Sterimol/B3: 4.07942
  Sterimol/B4: 12.1257  Sterimol/L: 16.9645 
 
 Surface and Volume Properties
  Accessible surface: 708.365  Positive charged surface: 458.622  Negative charged surface: 249.743  Volume: 390.25
  Hydrophobic surface: 621.378  Hydrophilic surface: 86.987
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.