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


PUBCHEM-ZINC03633831

 MMsINC code: MMs03028594
Type: Ionized
Formula: C22H30NO2+
SMILES:   O(CC[NH+](CC)CC)c1ccc(cc1)\C=C(\C)/c1ccc(OC)cc1
InChI:   InChI=1/C22H29NO2/c1-5-23(6-2)15-16-25-22-11-7-19(8-12-22)17-18(3)20-9-13-21(24-4)14-10-20/h7-14,17H,5-6,15-16H2,1-4H3/p+1/b18-17-

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)=80.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.487 g/mol  logS: -5.21814  SlogP: 3.5592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955787  Sterimol/B1: 2.21149  Sterimol/B2: 5.84678  Sterimol/B3: 6.07278
  Sterimol/B4: 6.19395  Sterimol/L: 15.9037 
 
 Surface and Volume Properties
  Accessible surface: 679.951  Positive charged surface: 505.473  Negative charged surface: 174.478  Volume: 379.5
  Hydrophobic surface: 608.367  Hydrophilic surface: 71.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03028593
PUBCHEM-ZINC03633831