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


PUBCHEM-ZINC05378387

 MMsINC code: MMs03251310
Type: Neutral
Formula: C20H22BrNO
SMILES:   Brc1ccc(cc1)C(=O)C(N1CCCCCC1)c1ccccc1
InChI:   InChI=1/C20H22BrNO/c21-18-12-10-17(11-13-18)20(23)19(16-8-4-3-5-9-16)22-14-6-1-2-7-15-22/h3-5,8-13,19H,1-2,6-7,14-15H2/t19-/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)=105.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.306 g/mol  logS: -5.40189  SlogP: 5.3446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147334  Sterimol/B1: 2.51108  Sterimol/B2: 3.21514  Sterimol/B3: 4.28721
  Sterimol/B4: 8.80322  Sterimol/L: 15.8837 
 
 Surface and Volume Properties
  Accessible surface: 575.472  Positive charged surface: 316.956  Negative charged surface: 258.516  Volume: 336.375
  Hydrophobic surface: 562.486  Hydrophilic surface: 12.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03251311
PUBCHEM-ZINC05378387