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


CHEMBRIDGE-ZINC04907477

 MMsINC code: MMs00810652
Type: Ionized
Formula: C20H26NO2+
SMILES:   O1C(C[NH+](CC1C)CCOc1ccccc1-c1ccccc1)C
InChI:   InChI=1/C20H25NO2/c1-16-14-21(15-17(2)23-16)12-13-22-20-11-7-6-10-19(20)18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3/p+1/t16-,17+

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)=93.7283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.433 g/mol  logS: -4.68104  SlogP: 2.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293288  Sterimol/B1: 3.26479  Sterimol/B2: 5.22832  Sterimol/B3: 5.23852
  Sterimol/B4: 6.08116  Sterimol/L: 14.0245 
 
 Surface and Volume Properties
  Accessible surface: 554.035  Positive charged surface: 399.873  Negative charged surface: 151.947  Volume: 334.75
  Hydrophobic surface: 495.748  Hydrophilic surface: 58.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00810651
CHEMBRIDGE-ZINC04907477