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CHEMBRIDGE-ZINC03876795

 MMsINC code: MMs00755382
Type: Neutral
Formula: C23H19Br2N3O
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)Cn1c2c(nc1C)cccc2
InChI:   InChI=1/C23H19Br2N3O/c1-14-26-20-4-2-3-5-23(20)27(14)12-17(29)13-28-21-8-6-15(24)10-18(21)19-11-16(25)7-9-22(19)28/h2-11,17,29H,12-13H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.233 g/mol  logS: -7.49405  SlogP: 6.57152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844542  Sterimol/B1: 2.48014  Sterimol/B2: 3.68051  Sterimol/B3: 3.96236
  Sterimol/B4: 10.4268  Sterimol/L: 16.2328 
 
 Surface and Volume Properties
  Accessible surface: 691.534  Positive charged surface: 280.726  Negative charged surface: 399.383  Volume: 410.25
  Hydrophobic surface: 648.183  Hydrophilic surface: 43.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.