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SIAL-ZINC04527829

 MMsINC code: MMs03916870
Type: Neutral
Formula: C20H18Br4N4O4
SMILES:   Brc1cc(Br)cc(\C=N\NC(=O)CCCCC(=O)N\N=C\c2cc(Br)cc(Br)c2O)c1O
InChI:   InChI=1/C20H18Br4N4O4/c21-13-5-11(19(31)15(23)7-13)9-25-27-17(29)3-1-2-4-18(30)28-26-10-12-6-14(22)8-16(24)20(12)32/h5-10,31-32H,1-4H2,(H,27,29)(H,28,30)/b25-9+,26-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 698.004 g/mol  logS: -7.755  SlogP: 5.3086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00314584  Sterimol/B1: 2.41403  Sterimol/B2: 2.41681  Sterimol/B3: 4.29779
  Sterimol/B4: 6.81448  Sterimol/L: 28.0218 
 
 Surface and Volume Properties
  Accessible surface: 856.262  Positive charged surface: 364.088  Negative charged surface: 492.174  Volume: 473
  Hydrophobic surface: 657.145  Hydrophilic surface: 199.117
 
 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.