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


PUBCHEM-ZINC03723971

 MMsINC code: MMs03057327
Type: Ionized
Formula: C20H26BrN2O2+
SMILES:   Brc1cc(C([NH+]2CCNCC2)c2ccc(OC)cc2)c(OCC)cc1
InChI:   InChI=1/C20H25BrN2O2/c1-3-25-19-9-6-16(21)14-18(19)20(23-12-10-22-11-13-23)15-4-7-17(24-2)8-5-15/h4-9,14,20,22H,3,10-13H2,1-2H3/p+1/t20-/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)=92.5859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.344 g/mol  logS: -4.43398  SlogP: 2.5294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381281  Sterimol/B1: 1.969  Sterimol/B2: 2.3624  Sterimol/B3: 9.62724
  Sterimol/B4: 9.90338  Sterimol/L: 13.7508 
 
 Surface and Volume Properties
  Accessible surface: 650.527  Positive charged surface: 438.976  Negative charged surface: 211.551  Volume: 375.5
  Hydrophobic surface: 576.473  Hydrophilic surface: 74.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03057326
PUBCHEM-ZINC03723971