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


IBS-ZINC04995662

 MMsINC code: MMs01911222
Type: Neutral
Formula: C16H20ClN2+
SMILES:   ClCCCNc1c2CCCCc2[nH+]c2c1cccc2
InChI:   InChI=1/C16H19ClN2/c17-10-5-11-18-16-12-6-1-3-8-14(12)19-15-9-4-2-7-13(15)16/h1,3,6,8H,2,4-5,7,9-11H2,(H,18,19)/p+1

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)=56.7135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.803 g/mol  logS: -3.80135  SlogP: 3.57344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0754377  Sterimol/B1: 2.70066  Sterimol/B2: 2.8301  Sterimol/B3: 3.18837
  Sterimol/B4: 9.75253  Sterimol/L: 13.7508 
 
 Surface and Volume Properties
  Accessible surface: 515.875  Positive charged surface: 341.264  Negative charged surface: 169.92  Volume: 277.375
  Hydrophobic surface: 398.838  Hydrophilic surface: 117.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules


MMs01911223
IBS-ZINC04995662