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


CHEMSTAR-ZINC04109551

 MMsINC code: MMs01103903
Type: Neutral
Formula: C22H20BrN3O3
SMILES:   Brc1ccc(cc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2occc2)cc1
InChI:   InChI=1/C22H20BrN3O3/c23-17-5-3-16(4-6-17)21(27)24-18-7-9-19(10-8-18)25-11-13-26(14-12-25)22(28)20-2-1-15-29-20/h1-10,15H,11-14H2,(H,24,27)

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)=176.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.324 g/mol  logS: -6.10756  SlogP: 4.2568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234064  Sterimol/B1: 2.20791  Sterimol/B2: 3.2266  Sterimol/B3: 4.6129
  Sterimol/B4: 5.71106  Sterimol/L: 23.2562 
 
 Surface and Volume Properties
  Accessible surface: 683.785  Positive charged surface: 357.681  Negative charged surface: 326.104  Volume: 385.75
  Hydrophobic surface: 599.864  Hydrophilic surface: 83.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.