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


CHEMBRIDGE-ZINC04990410

 MMsINC code: MMs00822861
Type: Neutral
Formula: C20H21BrN2O2
SMILES:   Brc1cc(CN2CCc3c([nH]c4c3cccc4)C2)c(OC)cc1OC
InChI:   InChI=1/C20H21BrN2O2/c1-24-19-10-20(25-2)16(21)9-13(19)11-23-8-7-15-14-5-3-4-6-17(14)22-18(15)12-23/h3-6,9-10,22H,7-8,11-12H2,1-2H3

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)=89.5677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.304 g/mol  logS: -4.84207  SlogP: 5.03867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151588  Sterimol/B1: 2.09099  Sterimol/B2: 2.74361  Sterimol/B3: 6.93099
  Sterimol/B4: 6.93108  Sterimol/L: 16.4136 
 
 Surface and Volume Properties
  Accessible surface: 633.757  Positive charged surface: 422.5  Negative charged surface: 205.542  Volume: 349.875
  Hydrophobic surface: 588.845  Hydrophilic surface: 44.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00822862
CHEMBRIDGE-ZINC04990410