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


NCID-ZINC01592047

 MMsINC code: MMs02246609
Type: Neutral
Formula: C19H27ClN3+
SMILES:   Clc1cc2nccc(NC3CCC([NH+](CC)CC)CC3)c2cc1
InChI:   InChI=1/C19H26ClN3/c1-3-23(4-2)16-8-6-15(7-9-16)22-18-11-12-21-19-13-14(20)5-10-17(18)19/h5,10-13,15-16H,3-4,6-9H2,1-2H3,(H,21,22)/p+1/t15-,16-

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)=62.9014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.899 g/mol  logS: -3.98801  SlogP: 3.536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060425  Sterimol/B1: 2.33654  Sterimol/B2: 2.54828  Sterimol/B3: 4.66663
  Sterimol/B4: 7.23184  Sterimol/L: 18.4756 
 
 Surface and Volume Properties
  Accessible surface: 613.708  Positive charged surface: 405.038  Negative charged surface: 203.214  Volume: 342.875
  Hydrophobic surface: 533.409  Hydrophilic surface: 80.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02246610
NCID-ZINC01592047