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CHEMSTAR-ZINC04525796

 MMsINC code: MMs01115172
Type: Neutral
Formula: C20H23BrN2O2
SMILES:   Brc1cc(ccc1OC)C(=O)N\N=C(\CCCCC)/c1ccccc1
InChI:   InChI=1/C20H23BrN2O2/c1-3-4-6-11-18(15-9-7-5-8-10-15)22-23-20(24)16-12-13-19(25-2)17(21)14-16/h5,7-10,12-14H,3-4,6,11H2,1-2H3,(H,23,24)/b22-18+

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Potential Energy
Epot(MMFF94)=101.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.32 g/mol  logS: -6.73251  SlogP: 5.1721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271693  Sterimol/B1: 2.19333  Sterimol/B2: 2.68955  Sterimol/B3: 3.37475
  Sterimol/B4: 11.1585  Sterimol/L: 18.3375 
 
 Surface and Volume Properties
  Accessible surface: 667.067  Positive charged surface: 380.083  Negative charged surface: 286.983  Volume: 365.625
  Hydrophobic surface: 586.346  Hydrophilic surface: 80.721
 
 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.