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


CHEMBRIDGE-ZINC04701113

 MMsINC code: MMs00778036
Type: Neutral
Formula: C18H21ClN3+
SMILES:   Clc1ccccc1-c1c(C)c([nH+]c(N)c1C#N)CC(CC)C
InChI:   InChI=1/C18H20ClN3/c1-4-11(2)9-16-12(3)17(14(10-20)18(21)22-16)13-7-5-6-8-15(13)19/h5-8,11H,4,9H2,1-3H3,(H2,21,22)/p+1/t11-/m0/s1

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)=62.8685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.84 g/mol  logS: -5.86738  SlogP: 4.17197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115675  Sterimol/B1: 2.23839  Sterimol/B2: 4.01388  Sterimol/B3: 4.15987
  Sterimol/B4: 7.83967  Sterimol/L: 14.7133 
 
 Surface and Volume Properties
  Accessible surface: 556.382  Positive charged surface: 333.335  Negative charged surface: 222.796  Volume: 319
  Hydrophobic surface: 386.749  Hydrophilic surface: 169.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00778037
CHEMBRIDGE-ZINC04701113