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


PUBCHEM-ZINC02866154

 MMsINC code: MMs02946425
Type: Ionized
Formula: C21H27BrNO4+
SMILES:   Brc1cc(cc(OC)c1OCC=C)C[NH2+]CCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H26BrNO4/c1-5-10-27-21-17(22)11-16(13-20(21)26-4)14-23-9-8-15-6-7-18(24-2)19(12-15)25-3/h5-7,11-13,23H,1,8-10,14H2,2-4H3/p+1

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)=102.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.354 g/mol  logS: -4.7185  SlogP: 3.61217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166142  Sterimol/B1: 2.70685  Sterimol/B2: 3.64307  Sterimol/B3: 3.72607
  Sterimol/B4: 7.14618  Sterimol/L: 23.0334 
 
 Surface and Volume Properties
  Accessible surface: 747.536  Positive charged surface: 526.286  Negative charged surface: 221.251  Volume: 401.125
  Hydrophobic surface: 633.103  Hydrophilic surface: 114.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02946424
PUBCHEM-ZINC02866154