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ENAMINE-ZINC03146518

 MMsINC code: MMs01291310
Type: Neutral
Formula: C24H22BrN3O3
SMILES:   Brc1ccccc1NC(=O)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)CC
InChI:   InChI=1/C24H22BrN3O3/c1-2-19(24(31)28-21-15-9-7-13-18(21)25)26-23(30)17-12-6-8-14-20(17)27-22(29)16-10-4-3-5-11-16/h3-15,19H,2H2,1H3,(H,26,30)(H,27,29)(H,28,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.362 g/mol  logS: -7.1168  SlogP: 4.8485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414262  Sterimol/B1: 2.47105  Sterimol/B2: 4.22136  Sterimol/B3: 5.3311
  Sterimol/B4: 8.3292  Sterimol/L: 20.0526 
 
 Surface and Volume Properties
  Accessible surface: 719.76  Positive charged surface: 365.549  Negative charged surface: 354.212  Volume: 417.5
  Hydrophobic surface: 634.809  Hydrophilic surface: 84.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.