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


PUBCHEM-ZINC05425834

 MMsINC code: MMs03266664
Type: Ionized
Formula: C18H23N2O2+
SMILES:   O=C1N(CC#CC[NH+]2CCCCC2)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C18H22N2O2/c21-17-15-13-6-7-14(12-13)16(15)18(22)20(17)11-5-4-10-19-8-2-1-3-9-19/h6-7,13-16H,1-3,8-12H2/p+1/t13-,14+,15-,16+

Download   format file 
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)=19.4507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -2.0938  SlogP: -0.134292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064716  Sterimol/B1: 2.6159  Sterimol/B2: 3.69521  Sterimol/B3: 3.89775
  Sterimol/B4: 6.00215  Sterimol/L: 16.1778 
 
 Surface and Volume Properties
  Accessible surface: 560.568  Positive charged surface: 421.11  Negative charged surface: 139.457  Volume: 303.875
  Hydrophobic surface: 415.811  Hydrophilic surface: 144.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03266663
PUBCHEM-ZINC05425834