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


PUBCHEM-ZINC03728473

 MMsINC code: MMs03059895
Type: Ionized
Formula: C20H26BrN2O3+
SMILES:   Brc1cc(OC)c(OC)cc1C([NH+]1CCNCC1)c1ccccc1OC
InChI:   InChI=1/C20H25BrN2O3/c1-24-17-7-5-4-6-14(17)20(23-10-8-22-9-11-23)15-12-18(25-2)19(26-3)13-16(15)21/h4-7,12-13,20,22H,8-11H2,1-3H3/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)=106.585 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: 0.34955  Sterimol/B1: 3.09717  Sterimol/B2: 4.64159  Sterimol/B3: 7.49369
  Sterimol/B4: 7.57547  Sterimol/L: 14.6192 
 
 Surface and Volume Properties
  Accessible surface: 618.647  Positive charged surface: 455.248  Negative charged surface: 163.399  Volume: 379.875
  Hydrophobic surface: 566.282  Hydrophilic surface: 52.365
 
 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:


MMs03059894
PUBCHEM-ZINC03728473