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


CHEMBRIDGE-ZINC05022542

 MMsINC code: MMs00828093
Type: Neutral
Formula: C18H19BrN2O2
SMILES:   Brc1cc(NC(=O)c2ccc(cc2)CN2CCOCC2)ccc1
InChI:   InChI=1/C18H19BrN2O2/c19-16-2-1-3-17(12-16)20-18(22)15-6-4-14(5-7-15)13-21-8-10-23-11-9-21/h1-7,12H,8-11,13H2,(H,20,22)

Download   format file 
Drug Similarity  |  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)=94.5015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.266 g/mol  logS: -4.60819  SlogP: 3.8  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366512  Sterimol/B1: 3.13052  Sterimol/B2: 3.23057  Sterimol/B3: 3.72051
  Sterimol/B4: 6.21015  Sterimol/L: 18.5508 
 
 Surface and Volume Properties
  Accessible surface: 596.811  Positive charged surface: 355.416  Negative charged surface: 241.395  Volume: 322.75
  Hydrophobic surface: 538.492  Hydrophilic surface: 58.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00828094
CHEMBRIDGE-ZINC05022542