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


CHEMBRIDGE-ZINC00469586

 MMsINC code: MMs00626274
Type: Ionized
Formula: C18H28NO2+
SMILES:   O(CC[NH+]1CC(CCC1)C)c1ccc(OC)cc1CC=C
InChI:   InChI=1/C18H27NO2/c1-4-6-16-13-17(20-3)8-9-18(16)21-12-11-19-10-5-7-15(2)14-19/h4,8-9,13,15H,1,5-7,10-12,14H2,2-3H3/p+1/t15-/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)=55.8338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.427 g/mol  logS: -3.47322  SlogP: 2.11727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11866  Sterimol/B1: 4.01691  Sterimol/B2: 4.18312  Sterimol/B3: 4.90513
  Sterimol/B4: 5.47785  Sterimol/L: 16.5044 
 
 Surface and Volume Properties
  Accessible surface: 577.159  Positive charged surface: 451.791  Negative charged surface: 125.368  Volume: 321.875
  Hydrophobic surface: 489.988  Hydrophilic surface: 87.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00626273
CHEMBRIDGE-ZINC00469586