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


CHEMBRIDGE-ZINC05013874

 MMsINC code: MMs00826620
Type: Ionized
Formula: C20H25BrNO2+
SMILES:   Brc1cc(OCc2ccccc2)c(OC)cc1C[NH2+]C1CCCC1
InChI:   InChI=1/C20H24BrNO2/c1-23-19-11-16(13-22-17-9-5-6-10-17)18(21)12-20(19)24-14-15-7-3-2-4-8-15/h2-4,7-8,11-12,17,22H,5-6,9-10,13-14H2,1H3/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)=72.0939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.329 g/mol  logS: -5.01596  SlogP: 4.5755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407225  Sterimol/B1: 2.28683  Sterimol/B2: 3.06748  Sterimol/B3: 4.02937
  Sterimol/B4: 8.72176  Sterimol/L: 19.4615 
 
 Surface and Volume Properties
  Accessible surface: 659.602  Positive charged surface: 437.767  Negative charged surface: 221.835  Volume: 360.875
  Hydrophobic surface: 631.97  Hydrophilic surface: 27.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00826619
CHEMBRIDGE-ZINC05013874