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


CHEMBRIDGE-ZINC04980945

 MMsINC code: MMs00818264
Type: Ionized
Formula: C23H27N2O+
SMILES:   Oc1ccc2c(cccc2)c1C[NH+]1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C23H26N2O/c1-17-6-5-9-22(18(17)2)25-14-12-24(13-15-25)16-21-20-8-4-3-7-19(20)10-11-23(21)26/h3-11,26H,12-16H2,1-2H3/p+1

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)=108.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.482 g/mol  logS: -5.25285  SlogP: 3.33374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557172  Sterimol/B1: 3.00598  Sterimol/B2: 3.43374  Sterimol/B3: 4.45669
  Sterimol/B4: 6.45457  Sterimol/L: 18.3278 
 
 Surface and Volume Properties
  Accessible surface: 621.514  Positive charged surface: 412.808  Negative charged surface: 197.935  Volume: 367.625
  Hydrophobic surface: 571.81  Hydrophilic surface: 49.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00818263
CHEMBRIDGE-ZINC04980945