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


CHEMBRIDGE-ZINC04873474

 MMsINC code: MMs00808377
Type: Neutral
Formula: C14H21BrN2O2
SMILES:   Brc1ccc(OCC(O)CN2CCN(CC2)C)cc1
InChI:   InChI=1/C14H21BrN2O2/c1-16-6-8-17(9-7-16)10-13(18)11-19-14-4-2-12(15)3-5-14/h2-5,13,18H,6-11H2,1H3/t13-/m1/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)=87.5097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.238 g/mol  logS: -2.26773  SlogP: 1.4362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376911  Sterimol/B1: 3.13317  Sterimol/B2: 3.31155  Sterimol/B3: 3.77
  Sterimol/B4: 4.23707  Sterimol/L: 18.9992 
 
 Surface and Volume Properties
  Accessible surface: 560.188  Positive charged surface: 375.908  Negative charged surface: 184.279  Volume: 288.75
  Hydrophobic surface: 507.773  Hydrophilic surface: 52.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00808378
CHEMBRIDGE-ZINC04873474