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PUBCHEM-ZINC02868134

 MMsINC code: MMs02947338
Type: Neutral
Formula: C24H26BrN3O2
SMILES:   Brc1cc2c(nc(cc2C(=O)NCCCN2CCOCC2)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C24H26BrN3O2/c1-17-3-5-18(6-4-17)23-16-21(20-15-19(25)7-8-22(20)27-23)24(29)26-9-2-10-28-11-13-30-14-12-28/h3-8,15-16H,2,9-14H2,1H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.395 g/mol  logS: -6.47018  SlogP: 4.42482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172753  Sterimol/B1: 2.03311  Sterimol/B2: 2.96623  Sterimol/B3: 3.38184
  Sterimol/B4: 14.5658  Sterimol/L: 18.037 
 
 Surface and Volume Properties
  Accessible surface: 755.516  Positive charged surface: 457.774  Negative charged surface: 287.122  Volume: 421
  Hydrophobic surface: 687.978  Hydrophilic surface: 67.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02947339
PUBCHEM-ZINC02868134