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IBS-ZINC02209432

 MMsINC code: MMs01803580
Type: Neutral
Formula: C26H23BrN4O2
SMILES:   Brc1cc(ccc1)C(=O)N\C(=C/c1c2c(ccc1)cccc2)\C(=O)NCCCn1ccnc1
InChI:   InChI=1/C26H23BrN4O2/c27-22-10-4-9-21(16-22)25(32)30-24(26(33)29-12-5-14-31-15-13-28-18-31)17-20-8-3-7-19-6-1-2-11-23(19)20/h1-4,6-11,13,15-18H,5,12,14H2,(H,29,33)(H,30,32)/b24-17-

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Potential Energy
Epot(MMFF94)=131.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.4 g/mol  logS: -7.50546  SlogP: 5.0426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407649  Sterimol/B1: 3.36378  Sterimol/B2: 3.86585  Sterimol/B3: 4.44102
  Sterimol/B4: 10.2811  Sterimol/L: 19.9781 
 
 Surface and Volume Properties
  Accessible surface: 767.917  Positive charged surface: 410.416  Negative charged surface: 346.186  Volume: 443.75
  Hydrophobic surface: 670.411  Hydrophilic surface: 97.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.