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


IBS-ZINC04184648

 MMsINC code: MMs01882207
Type: Neutral
Formula: C16H23N2O2+
SMILES:   O=C1N(C[N+]2(CCCCC2)C)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C16H23N2O2/c1-18(7-3-2-4-8-18)10-17-15(19)13-11-5-6-12(9-11)14(13)16(17)20/h5-6,11-14H,2-4,7-10H2,1H3/q+1/t11-,12+,13-,14+

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)=56.3768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -0.76507  SlogP: 1.3815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131979  Sterimol/B1: 2.51739  Sterimol/B2: 2.90721  Sterimol/B3: 4.949
  Sterimol/B4: 5.23184  Sterimol/L: 13.783 
 
 Surface and Volume Properties
  Accessible surface: 466.025  Positive charged surface: 363.4  Negative charged surface: 102.624  Volume: 271.125
  Hydrophobic surface: 381.397  Hydrophilic surface: 84.628
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.