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PUBCHEM-ZINC02531844

 MMsINC code: MMs02895408
Type: Neutral
Formula: C24H21BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(ccc2)C)c(OC(=O)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C24H21BrN2O4/c1-3-30-21-10-7-17(8-11-21)24(29)31-22-12-9-20(25)14-19(22)15-26-27-23(28)18-6-4-5-16(2)13-18/h4-15H,3H2,1-2H3,(H,27,28)/b26-15+

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Potential Energy
Epot(MMFF94)=135.421 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: 0.055175  Sterimol/B1: 2.3209  Sterimol/B2: 2.54258  Sterimol/B3: 4.65848
  Sterimol/B4: 11.8445  Sterimol/L: 17.8781 
 
 Surface and Volume Properties
  Accessible surface: 727.385  Positive charged surface: 395.593  Negative charged surface: 331.793  Volume: 421.625
  Hydrophobic surface: 626.827  Hydrophilic surface: 100.558
 
 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.