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


ENAMINE-ZINC05938126

 MMsINC code: MMs01647150
Type: Neutral
Formula: C15H19ClN3+
SMILES:   Clc1cc2nccc(N3CCC[NH+](CC3)C)c2cc1
InChI:   InChI=1/C15H18ClN3/c1-18-7-2-8-19(10-9-18)15-5-6-17-14-11-12(16)3-4-13(14)15/h3-6,11H,2,7-10H2,1H3/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)=80.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.791 g/mol  logS: -2.85923  SlogP: 1.613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148137  Sterimol/B1: 2.96741  Sterimol/B2: 4.12963  Sterimol/B3: 4.98281
  Sterimol/B4: 6.33082  Sterimol/L: 13.3481 
 
 Surface and Volume Properties
  Accessible surface: 489.288  Positive charged surface: 345.945  Negative charged surface: 139.855  Volume: 274.125
  Hydrophobic surface: 410.336  Hydrophilic surface: 78.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01647151
ENAMINE-ZINC05938126