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PUBCHEM-ZINC02531410

 MMsINC code: MMs02895012
Type: Neutral
Formula: C24H21BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(cc2)C)c(OC(=O)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C24H21BrN2O4/c1-3-30-21-11-8-18(9-12-21)24(29)31-22-13-10-20(25)14-19(22)15-26-27-23(28)17-6-4-16(2)5-7-17/h4-15H,3H2,1-2H3,(H,27,28)/b26-15+

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Potential Energy
Epot(MMFF94)=135.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.346 g/mol  logS: -7.59411  SlogP: 5.13932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563141  Sterimol/B1: 2.29461  Sterimol/B2: 2.5092  Sterimol/B3: 4.68456
  Sterimol/B4: 12.2704  Sterimol/L: 18.1059 
 
 Surface and Volume Properties
  Accessible surface: 733.243  Positive charged surface: 399.051  Negative charged surface: 334.192  Volume: 418.625
  Hydrophobic surface: 632.009  Hydrophilic surface: 101.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.