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


PUBCHEM-ZINC00276794

 MMsINC code: MMs02649010
Type: Ionized
Formula: C18H24NO+
SMILES:   OC(C([NH+]1CCCCC1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H23NO/c1-14(19-11-5-2-6-12-19)18(20)17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13-14,18,20H,2,5-6,11-12H2,1H3/p+1/t14-,18-/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)=61.8446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.396 g/mol  logS: -3.98864  SlogP: 2.426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068818  Sterimol/B1: 2.39891  Sterimol/B2: 2.82161  Sterimol/B3: 5.15948
  Sterimol/B4: 5.46219  Sterimol/L: 16.6432 
 
 Surface and Volume Properties
  Accessible surface: 532.414  Positive charged surface: 367.614  Negative charged surface: 154.56  Volume: 293.25
  Hydrophobic surface: 475.981  Hydrophilic surface: 56.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02649009
PUBCHEM-ZINC00276794