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


PUBCHEM-ZINC03741315

 MMsINC code: MMs03066834
Type: Neutral
Formula: C22H27BrN2O
SMILES:   Brc1cc2c([nH]c(-c3ccc(OCCCC)cc3)c2CCCCN)cc1
InChI:   InChI=1/C22H27BrN2O/c1-2-3-14-26-18-10-7-16(8-11-18)22-19(6-4-5-13-24)20-15-17(23)9-12-21(20)25-22/h7-12,15,25H,2-6,13-14,24H2,1H3

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)=52.7168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.375 g/mol  logS: -6.38486  SlogP: 6.05767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554525  Sterimol/B1: 3.10586  Sterimol/B2: 4.66626  Sterimol/B3: 5.57706
  Sterimol/B4: 7.52562  Sterimol/L: 20.5187 
 
 Surface and Volume Properties
  Accessible surface: 711.724  Positive charged surface: 443.049  Negative charged surface: 263.666  Volume: 386.75
  Hydrophobic surface: 593.458  Hydrophilic surface: 118.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03066835
PUBCHEM-ZINC03741315