logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02875651

 MMsINC code: MMs02950372
Type: Neutral
Formula: C24H28BrN3O3
SMILES:   Brc1cc(ccc1OCC(=O)N(Cc1onc(n1)-c1ccccc1)C(C)C)C(C)(C)C
InChI:   InChI=1/C24H28BrN3O3/c1-16(2)28(14-21-26-23(27-31-21)17-9-7-6-8-10-17)22(29)15-30-20-12-11-18(13-19(20)25)24(3,4)5/h6-13,16H,14-15H2,1-5H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=135.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.41 g/mol  logS: -8.83298  SlogP: 5.879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678613  Sterimol/B1: 2.49927  Sterimol/B2: 3.73088  Sterimol/B3: 6.66597
  Sterimol/B4: 9.66322  Sterimol/L: 19.0098 
 
 Surface and Volume Properties
  Accessible surface: 765.692  Positive charged surface: 421.22  Negative charged surface: 344.471  Volume: 440.25
  Hydrophobic surface: 599.753  Hydrophilic surface: 165.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.