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ASINEX-ZINC01372767

 MMsINC code: MMs00250769
Type: Neutral
Formula: C24H21BrN6O4
SMILES:   Brc1ccc(OCC(=O)Nc2ccccc2-c2nn(nn2)CC(=O)Nc2ccccc2OC)cc1
InChI:   InChI=1/C24H21BrN6O4/c1-34-21-9-5-4-8-20(21)27-22(32)14-31-29-24(28-30-31)18-6-2-3-7-19(18)26-23(33)15-35-17-12-10-16(25)11-13-17/h2-13H,14-15H2,1H3,(H,26,33)(H,27,32)

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Potential Energy
Epot(MMFF94)=150.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.374 g/mol  logS: -7.09914  SlogP: 4.0338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491109  Sterimol/B1: 3.64866  Sterimol/B2: 4.95929  Sterimol/B3: 6.87598
  Sterimol/B4: 8.08632  Sterimol/L: 22.4239 
 
 Surface and Volume Properties
  Accessible surface: 820.9  Positive charged surface: 452.853  Negative charged surface: 368.047  Volume: 447.625
  Hydrophobic surface: 682.638  Hydrophilic surface: 138.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.