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PUBCHEM-ZINC00745205

 MMsINC code: MMs02736229
Type: Neutral
Formula: C21H22BrN3O2
SMILES:   Brc1ccc(cc1)C(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C21H22BrN3O2/c1-21(2,3)18-13-19(23-20(26)14-5-7-15(22)8-6-14)25(24-18)16-9-11-17(27-4)12-10-16/h5-13H,1-4H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.33 g/mol  logS: -5.87951  SlogP: 5.1932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506625  Sterimol/B1: 2.18564  Sterimol/B2: 4.89855  Sterimol/B3: 7.00141
  Sterimol/B4: 7.57267  Sterimol/L: 15.8913 
 
 Surface and Volume Properties
  Accessible surface: 677.039  Positive charged surface: 362.332  Negative charged surface: 314.706  Volume: 378.375
  Hydrophobic surface: 576.43  Hydrophilic surface: 100.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.