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


ASINEX-ZINC04502061

 MMsINC code: MMs00343954
Type: Neutral
Formula: C20H25BrN2O2
SMILES:   Brc1cc(ccc1OC)CN1CCN(CC1)Cc1ccccc1OC
InChI:   InChI=1/C20H25BrN2O2/c1-24-19-6-4-3-5-17(19)15-23-11-9-22(10-12-23)14-16-7-8-20(25-2)18(21)13-16/h3-8,13H,9-12,14-15H2,1-2H3

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)=127.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.336 g/mol  logS: -4.26211  SlogP: 4.3169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892675  Sterimol/B1: 2.03267  Sterimol/B2: 3.11732  Sterimol/B3: 5.01171
  Sterimol/B4: 8.34409  Sterimol/L: 16.2224 
 
 Surface and Volume Properties
  Accessible surface: 647.272  Positive charged surface: 445.431  Negative charged surface: 201.842  Volume: 366.125
  Hydrophobic surface: 628.767  Hydrophilic surface: 18.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00343955
ASINEX-ZINC04502061