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


CHEMBRIDGE-ZINC02823208

 MMsINC code: MMs00719770
Type: Neutral
Formula: C13H20BrNO
SMILES:   Brc1ccccc1OCCCNC(CC)C
InChI:   InChI=1/C13H20BrNO/c1-3-11(2)15-9-6-10-16-13-8-5-4-7-12(13)14/h4-5,7-8,11,15H,3,6,9-10H2,1-2H3/t11-/m0/s1

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)=33.6748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.213 g/mol  logS: -3.35055  SlogP: 3.6061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524524  Sterimol/B1: 2.44769  Sterimol/B2: 3.46297  Sterimol/B3: 4.97673
  Sterimol/B4: 5.19946  Sterimol/L: 15.8718 
 
 Surface and Volume Properties
  Accessible surface: 527.002  Positive charged surface: 314.249  Negative charged surface: 212.753  Volume: 261
  Hydrophobic surface: 475.759  Hydrophilic surface: 51.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00719771
CHEMBRIDGE-ZINC02823208