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PUBCHEM-ZINC02531523

 MMsINC code: MMs02895115
Type: Neutral
Formula: C26H19BrN2O3
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1c2c(ccc1OC(=O)c1cc(ccc1)C)cccc2
InChI:   InChI=1/C26H19BrN2O3/c1-17-6-4-9-20(14-17)26(31)32-24-13-12-18-7-2-3-11-22(18)23(24)16-28-29-25(30)19-8-5-10-21(27)15-19/h2-16H,1H3,(H,29,30)/b28-16+

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Potential Energy
Epot(MMFF94)=146.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.353 g/mol  logS: -9.0944  SlogP: 5.89382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068607  Sterimol/B1: 2.31526  Sterimol/B2: 2.35497  Sterimol/B3: 6.02671
  Sterimol/B4: 11.759  Sterimol/L: 17.1028 
 
 Surface and Volume Properties
  Accessible surface: 708.926  Positive charged surface: 347.623  Negative charged surface: 350.702  Volume: 424.5
  Hydrophobic surface: 642.346  Hydrophilic surface: 66.58
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.