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


CHEMBRIDGE-ZINC04978780

 MMsINC code: MMs00817455
Type: Neutral
Formula: C13H19BrN2O
SMILES:   Brc1cc(OCCCN2CCNCC2)ccc1
InChI:   InChI=1/C13H19BrN2O/c14-12-3-1-4-13(11-12)17-10-2-7-16-8-5-15-6-9-16/h1,3-4,11,15H,2,5-10H2

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)=59.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.212 g/mol  logS: -2.54109  SlogP: 2.1232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310622  Sterimol/B1: 2.81122  Sterimol/B2: 2.82837  Sterimol/B3: 3.44505
  Sterimol/B4: 6.15504  Sterimol/L: 16.193 
 
 Surface and Volume Properties
  Accessible surface: 523.683  Positive charged surface: 346.299  Negative charged surface: 177.384  Volume: 263.5
  Hydrophobic surface: 482.978  Hydrophilic surface: 40.705
 
 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


MMs00817456
CHEMBRIDGE-ZINC04978780