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PUBCHEM-ZINC04527728

 MMsINC code: MMs03128528
Type: Neutral
Formula: C22H24Br2N4O4
SMILES:   Brc1cc(\C=N\NC(=O)CCCCCCC(=O)N\N=C\c2cc(Br)ccc2O)c(O)cc1
InChI:   InChI=1/C22H24Br2N4O4/c23-17-7-9-19(29)15(11-17)13-25-27-21(31)5-3-1-2-4-6-22(32)28-26-14-16-12-18(24)8-10-20(16)30/h7-14,29-30H,1-6H2,(H,27,31)(H,28,32)/b25-13+,26-14+

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Potential Energy
Epot(MMFF94)=118.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.266 g/mol  logS: -6.60466  SlogP: 4.5638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00332577  Sterimol/B1: 2.33714  Sterimol/B2: 2.50346  Sterimol/B3: 3.32533
  Sterimol/B4: 5.07271  Sterimol/L: 30.5981 
 
 Surface and Volume Properties
  Accessible surface: 853.513  Positive charged surface: 473.998  Negative charged surface: 379.514  Volume: 452.5
  Hydrophobic surface: 637.98  Hydrophilic surface: 215.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.