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


PUBCHEM-ZINC06710082

 MMsINC code: MMs03845557
Type: Neutral
Formula: C17H15BrN2O
SMILES:   Brc1ccc(cc1)-c1oc(cc1)CNCc1cccnc1
InChI:   InChI=1/C17H15BrN2O/c18-15-5-3-14(4-6-15)17-8-7-16(21-17)12-20-11-13-2-1-9-19-10-13/h1-10,20H,11-12H2

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)=54.1217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.224 g/mol  logS: -4.87228  SlogP: 4.9267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065538  Sterimol/B1: 2.54916  Sterimol/B2: 3.09959  Sterimol/B3: 4.22533
  Sterimol/B4: 6.76751  Sterimol/L: 17.9353 
 
 Surface and Volume Properties
  Accessible surface: 577.232  Positive charged surface: 324.583  Negative charged surface: 252.649  Volume: 297.75
  Hydrophobic surface: 527.748  Hydrophilic surface: 49.484
 
 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


MMs03845558
PUBCHEM-ZINC06710082