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PUBCHEM-ZINC00741877

 MMsINC code: MMs02735545
Type: Neutral
Formula: C24H28BrN3O3
SMILES:   Brc1cc(ccc1)C(=O)Nc1cc(C(=O)NCC2OCCC2)c(N2CCCCC2)cc1
InChI:   InChI=1/C24H28BrN3O3/c25-18-7-4-6-17(14-18)23(29)27-19-9-10-22(28-11-2-1-3-12-28)21(15-19)24(30)26-16-20-8-5-13-31-20/h4,6-7,9-10,14-15,20H,1-3,5,8,11-13,16H2,(H,26,30)(H,27,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.41 g/mol  logS: -5.96797  SlogP: 4.6005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067306  Sterimol/B1: 2.77728  Sterimol/B2: 4.89111  Sterimol/B3: 5.27848
  Sterimol/B4: 10.0087  Sterimol/L: 18.4101 
 
 Surface and Volume Properties
  Accessible surface: 765.907  Positive charged surface: 487.059  Negative charged surface: 278.848  Volume: 432
  Hydrophobic surface: 684.905  Hydrophilic surface: 81.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.