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


PUBCHEM-ZINC05796891

 MMsINC code: MMs03390155
Type: Neutral
Formula: C18H19ClN5O3+
SMILES:   Clc1cc(-n2c3[n+](c4c([nH]3)N(C)C(=O)N(CCOC)C4=O)cc2C)ccc1
InChI:   InChI=1/C18H18ClN5O3/c1-11-10-23-14-15(21(2)18(26)22(16(14)25)7-8-27-3)20-17(23)24(11)13-6-4-5-12(19)9-13/h4-6,9-10H,7-8H2,1-3H3/p+1

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)=63.6062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.835 g/mol  logS: -4.36501  SlogP: 2.16432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07796  Sterimol/B1: 2.1345  Sterimol/B2: 2.54808  Sterimol/B3: 4.84518
  Sterimol/B4: 8.75258  Sterimol/L: 16.4898 
 
 Surface and Volume Properties
  Accessible surface: 630.483  Positive charged surface: 445.809  Negative charged surface: 184.673  Volume: 345
  Hydrophobic surface: 519.472  Hydrophilic surface: 111.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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: no related molecules available.