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


CHEMBRIDGE-ZINC02313865

 MMsINC code: MMs00706968
Type: Neutral
Formula: C18H20BrN3O
SMILES:   Brc1cc(CNc2nc3c(n2CCCC)cccc3)c(O)cc1
InChI:   InChI=1/C18H20BrN3O/c1-2-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12-13-11-14(19)8-9-17(13)23/h4-9,11,23H,2-3,10,12H2,1H3,(H,20,21)

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)=35.1972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.282 g/mol  logS: -5.63733  SlogP: 5.4494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991502  Sterimol/B1: 2.48636  Sterimol/B2: 3.60624  Sterimol/B3: 5.37138
  Sterimol/B4: 10.1379  Sterimol/L: 16.0165 
 
 Surface and Volume Properties
  Accessible surface: 622.115  Positive charged surface: 350.394  Negative charged surface: 271.72  Volume: 330.375
  Hydrophobic surface: 522.444  Hydrophilic surface: 99.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.