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


PUBCHEM-ZINC03602566

 MMsINC code: MMs03019348
Type: Neutral
Formula: C14H21BrN2O2
SMILES:   Brc1ccc(OCC(=O)NCCN(CC)CC)cc1
InChI:   InChI=1/C14H21BrN2O2/c1-3-17(4-2)10-9-16-14(18)11-19-13-7-5-12(15)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,16,18)

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)=58.2113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.238 g/mol  logS: -3.25053  SlogP: 2.2859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286326  Sterimol/B1: 2.26017  Sterimol/B2: 2.45655  Sterimol/B3: 4.27458
  Sterimol/B4: 6.29299  Sterimol/L: 19.0019 
 
 Surface and Volume Properties
  Accessible surface: 582.006  Positive charged surface: 349.48  Negative charged surface: 232.526  Volume: 295.25
  Hydrophobic surface: 476.824  Hydrophilic surface: 105.182
 
 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


MMs03019349
PUBCHEM-ZINC03602566