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CHEMDIV-ZINC06720375

 MMsINC code: MMs00999663
Type: Neutral
Formula: C19H18BrN3O2
SMILES:   Brc1cc(C)c(Nc2nc(nc3c2cccc3)C(OCC)=O)c(c1)C
InChI:   InChI=1/C19H18BrN3O2/c1-4-25-19(24)18-21-15-8-6-5-7-14(15)17(23-18)22-16-11(2)9-13(20)10-12(16)3/h5-10H,4H2,1-3H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.276 g/mol  logS: -6.01809  SlogP: 4.92944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165251  Sterimol/B1: 4.30032  Sterimol/B2: 4.66716  Sterimol/B3: 5.14252
  Sterimol/B4: 9.27173  Sterimol/L: 14.6271 
 
 Surface and Volume Properties
  Accessible surface: 626.649  Positive charged surface: 337.233  Negative charged surface: 285.539  Volume: 344
  Hydrophobic surface: 531.353  Hydrophilic surface: 95.296
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.