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


PUBCHEM-ZINC03735788

 MMsINC code: MMs03063641
Type: Neutral
Formula: C20H25BrN2O2
SMILES:   Brc1cc(C(N2CCCNCC2)c2cc(OC)ccc2)c(OC)cc1
InChI:   InChI=1/C20H25BrN2O2/c1-24-17-6-3-5-15(13-17)20(23-11-4-9-22-10-12-23)18-14-16(21)7-8-19(18)25-2/h3,5-8,13-14,20,22H,4,9-12H2,1-2H3/t20-/m0/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)=112.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.336 g/mol  logS: -4.33293  SlogP: 3.9465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216172  Sterimol/B1: 3.20547  Sterimol/B2: 3.81237  Sterimol/B3: 5.82236
  Sterimol/B4: 8.5014  Sterimol/L: 14.4461 
 
 Surface and Volume Properties
  Accessible surface: 612.964  Positive charged surface: 435.374  Negative charged surface: 177.59  Volume: 363.5
  Hydrophobic surface: 574.004  Hydrophilic surface: 38.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03063642
PUBCHEM-ZINC03735788