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PUBCHEM-ZINC02867738

 MMsINC code: MMs02947212
Type: Neutral
Formula: C24H18BrN3O2
SMILES:   Brc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1cc(NC(=O)C)ccc1
InChI:   InChI=1/C24H18BrN3O2/c1-15(29)26-18-5-4-6-19(13-18)27-24(30)21-14-23(16-9-11-17(25)12-10-16)28-22-8-3-2-7-20(21)22/h2-14H,1H3,(H,26,29)(H,27,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.331 g/mol  logS: -7.63843  SlogP: 5.875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338901  Sterimol/B1: 2.35998  Sterimol/B2: 4.66098  Sterimol/B3: 5.96744
  Sterimol/B4: 9.42709  Sterimol/L: 16.9233 
 
 Surface and Volume Properties
  Accessible surface: 710.246  Positive charged surface: 336.735  Negative charged surface: 362.266  Volume: 393.75
  Hydrophobic surface: 609.751  Hydrophilic surface: 100.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.