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PUBCHEM-ZINC00651809

 MMsINC code: MMs02720530
Type: Neutral
Formula: C22H21BrN2O
SMILES:   Brc1cc2c(nc(cc2C(=O)N2CCC(CC2)C)-c2ccccc2)cc1
InChI:   InChI=1/C22H21BrN2O/c1-15-9-11-25(12-10-15)22(26)19-14-21(16-5-3-2-4-6-16)24-20-8-7-17(23)13-18(19)20/h2-8,13-15H,9-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.327 g/mol  logS: -6.7685  SlogP: 5.5364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108103  Sterimol/B1: 2.18684  Sterimol/B2: 4.04421  Sterimol/B3: 5.83215
  Sterimol/B4: 9.85962  Sterimol/L: 15.2825 
 
 Surface and Volume Properties
  Accessible surface: 634.427  Positive charged surface: 338.375  Negative charged surface: 286.632  Volume: 363.5
  Hydrophobic surface: 568.778  Hydrophilic surface: 65.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.