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


CHEMBRIDGE-ZINC04948612

 MMsINC code: MMs00812844
Type: Neutral
Formula: C18H21BrN2O2
SMILES:   Brc1cc(\C=N\NC(=O)C23CC4CC(C2)CC(C3)C4)c(O)cc1
InChI:   InChI=1/C18H21BrN2O2/c19-15-1-2-16(22)14(6-15)10-20-21-17(23)18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,10-13,22H,3-5,7-9H2,(H,21,23)/b20-10+/t11-,12+,13-,18-

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)=88.8715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.282 g/mol  logS: -5.89656  SlogP: 3.8212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598464  Sterimol/B1: 3.50638  Sterimol/B2: 3.60146  Sterimol/B3: 3.76012
  Sterimol/B4: 4.8337  Sterimol/L: 17.127 
 
 Surface and Volume Properties
  Accessible surface: 574.287  Positive charged surface: 355.216  Negative charged surface: 219.071  Volume: 319.625
  Hydrophobic surface: 485.953  Hydrophilic surface: 88.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.