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PUBCHEM-ZINC02543769

 MMsINC code: MMs02897727
Type: Neutral
Formula: C30H25BrN2O5
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(OCc3ccc(cc3)C)cc2)c(OC(=O)c2ccc(OC)c
c2)cc1
InChI:   InChI=1/C30H25BrN2O5/c1-20-3-5-21(6-4-20)19-37-27-14-7-22(8-15-27)29(34)33-32-18-24-17-25(31)11-16-28(24)38-30(35)23-9-12-26(36-2)13-10-23/h3-18H,19H2,1-2H3,(H,33,34)/b32-18+

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Potential Energy
Epot(MMFF94)=172.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.443 g/mol  logS: -9.08518  SlogP: 6.59462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305958  Sterimol/B1: 3.61527  Sterimol/B2: 4.19351  Sterimol/B3: 8.10609
  Sterimol/B4: 8.4492  Sterimol/L: 23.3742 
 
 Surface and Volume Properties
  Accessible surface: 872.072  Positive charged surface: 484.983  Negative charged surface: 387.088  Volume: 506.125
  Hydrophobic surface: 784.795  Hydrophilic surface: 87.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.