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


PUBCHEM-ZINC03727509

 MMsINC code: MMs03059257
Type: Ionized
Formula: C20H26BrN2O3+
SMILES:   Brc1cc(ccc1)C([NH+]1CCNCC1)c1cc(OC)c(OC)cc1OC
InChI:   InChI=1/C20H25BrN2O3/c1-24-17-13-19(26-3)18(25-2)12-16(17)20(23-9-7-22-8-10-23)14-5-4-6-15(21)11-14/h4-6,11-13,20,22H,7-10H2,1-3H3/p+1/t20-/m1/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)=111.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.343 g/mol  logS: -4.15715  SlogP: 2.1479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.426924  Sterimol/B1: 2.83169  Sterimol/B2: 3.6384  Sterimol/B3: 8.3412
  Sterimol/B4: 8.90295  Sterimol/L: 14.8263 
 
 Surface and Volume Properties
  Accessible surface: 653.124  Positive charged surface: 486.364  Negative charged surface: 166.76  Volume: 382.375
  Hydrophobic surface: 599.318  Hydrophilic surface: 53.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03059256
PUBCHEM-ZINC03727509