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


PUBCHEM-ZINC03680355

 MMsINC code: MMs03040991
Type: Neutral
Formula: C16H25BrN2O3
SMILES:   Brc1cc(C(O)CN2CCNCC2)c(OCC)cc1OCC
InChI:   InChI=1/C16H25BrN2O3/c1-3-21-15-10-16(22-4-2)13(17)9-12(15)14(20)11-19-7-5-18-6-8-19/h9-10,14,18,20H,3-8,11H2,1-2H3/t14-/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)=98.7335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.291 g/mol  logS: -2.81514  SlogP: 2.2806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535299  Sterimol/B1: 2.32941  Sterimol/B2: 3.48719  Sterimol/B3: 3.64162
  Sterimol/B4: 10.021  Sterimol/L: 16.8666 
 
 Surface and Volume Properties
  Accessible surface: 607.451  Positive charged surface: 426.878  Negative charged surface: 180.573  Volume: 330
  Hydrophobic surface: 492.065  Hydrophilic surface: 115.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03040992
PUBCHEM-ZINC03680355