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


CHEMBRIDGE-ZINC04197856

 MMsINC code: MMs00766240
Type: Neutral
Formula: C21H25BrN2O2
SMILES:   Brc1cc(CN2CCN(CC2)C\C=C\c2ccccc2)c(O)c(OC)c1
InChI:   InChI=1/C21H25BrN2O2/c1-26-20-15-19(22)14-18(21(20)25)16-24-12-10-23(11-13-24)9-5-8-17-6-3-2-4-7-17/h2-8,14-15,25H,9-13,16H2,1H3/b8-5+

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)=108.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.347 g/mol  logS: -4.3556  SlogP: 4.2607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617684  Sterimol/B1: 2.29155  Sterimol/B2: 4.45213  Sterimol/B3: 5.99491
  Sterimol/B4: 6.58434  Sterimol/L: 19.5212 
 
 Surface and Volume Properties
  Accessible surface: 677.066  Positive charged surface: 433.232  Negative charged surface: 243.834  Volume: 379.125
  Hydrophobic surface: 610.002  Hydrophilic surface: 67.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00766241
CHEMBRIDGE-ZINC04197856