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


PUBCHEM-ZINC05526531

 MMsINC code: MMs03297674
Type: Neutral
Formula: C18H20BrN3O
SMILES:   BrCCCCC(OC)(n1nnc2c1cccc2)c1ccccc1
InChI:   InChI=1/C18H20BrN3O/c1-23-18(13-7-8-14-19,15-9-3-2-4-10-15)22-17-12-6-5-11-16(17)20-21-22/h2-6,9-12H,7-8,13-14H2,1H3/t18-/m0/s1

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)=102.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.282 g/mol  logS: -4.71601  SlogP: 4.6555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156391  Sterimol/B1: 1.96917  Sterimol/B2: 2.55259  Sterimol/B3: 5.63176
  Sterimol/B4: 8.60906  Sterimol/L: 16.5904 
 
 Surface and Volume Properties
  Accessible surface: 579.278  Positive charged surface: 305.968  Negative charged surface: 273.31  Volume: 325.625
  Hydrophobic surface: 432.147  Hydrophilic surface: 147.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.