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ASINEX-ZINC01372772

 MMsINC code: MMs00250772
Type: Neutral
Formula: C24H21BrN6O3
SMILES:   Brc1ccc(OCC(=O)Nc2ccccc2-c2nn(nn2)CC(=O)Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C24H21BrN6O3/c1-16-6-10-18(11-7-16)26-22(32)14-31-29-24(28-30-31)20-4-2-3-5-21(20)27-23(33)15-34-19-12-8-17(25)9-13-19/h2-13H,14-15H2,1H3,(H,26,32)(H,27,33)

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Potential Energy
Epot(MMFF94)=136.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.375 g/mol  logS: -7.52268  SlogP: 4.33362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663438  Sterimol/B1: 2.38783  Sterimol/B2: 4.7222  Sterimol/B3: 6.7276
  Sterimol/B4: 10.5393  Sterimol/L: 21.4133 
 
 Surface and Volume Properties
  Accessible surface: 816.711  Positive charged surface: 419.089  Negative charged surface: 397.622  Volume: 438.75
  Hydrophobic surface: 681.82  Hydrophilic surface: 134.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.