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SIAL-ZINC04527846

 MMsINC code: MMs03916875
Type: Neutral
Formula: C21H20Br4N4O4
SMILES:   Brc1cc(Br)cc(\C=N\NC(=O)CCCCCC(=O)N\N=C\c2cc(Br)cc(Br)c2O)c1
O
InChI:   InChI=1/C21H20Br4N4O4/c22-14-6-12(20(32)16(24)8-14)10-26-28-18(30)4-2-1-3-5-19(31)29-27-11-13-7-15(23)9-17(25)21(13)33/h6-11,32-33H,1-5H2,(H,28,30)(H,29,31)/b26-10+,27-11+

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Potential Energy
Epot(MMFF94)=125.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 712.031 g/mol  logS: -8.27022  SlogP: 5.6987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00336216  Sterimol/B1: 2.39307  Sterimol/B2: 2.41904  Sterimol/B3: 2.98171
  Sterimol/B4: 6.81673  Sterimol/L: 29.5157 
 
 Surface and Volume Properties
  Accessible surface: 890.662  Positive charged surface: 393.023  Negative charged surface: 497.639  Volume: 493.375
  Hydrophobic surface: 688.936  Hydrophilic surface: 201.726
 
 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: 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.