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PUBCHEM-ZINC04991967

 MMsINC code: MMs03188083
Type: Neutral
Formula: C20H20BrN3O2
SMILES:   Brc1cc(\C=N\Nc2cc(nc3c2cc(OC)cc3)C)c(OCC)cc1
InChI:   InChI=1/C20H20BrN3O2/c1-4-26-20-8-5-15(21)10-14(20)12-22-24-19-9-13(2)23-18-7-6-16(25-3)11-17(18)19/h5-12H,4H2,1-3H3,(H,23,24)/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.303 g/mol  logS: -5.4272  SlogP: 5.15902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00814541  Sterimol/B1: 2.3759  Sterimol/B2: 2.51509  Sterimol/B3: 3.18738
  Sterimol/B4: 9.56854  Sterimol/L: 17.2619 
 
 Surface and Volume Properties
  Accessible surface: 630.504  Positive charged surface: 374.467  Negative charged surface: 250.341  Volume: 362.25
  Hydrophobic surface: 556.407  Hydrophilic surface: 74.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.