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


PUBCHEM-ZINC05161770

 MMsINC code: MMs03217229
Type: Neutral
Formula: C18H22ClN7
SMILES:   Clc1cc(N2CCN(CC2)CCCn2c3ncnc(N)c3nc2)ccc1
InChI:   InChI=1/C18H22ClN7/c19-14-3-1-4-15(11-14)25-9-7-24(8-10-25)5-2-6-26-13-23-16-17(20)21-12-22-18(16)26/h1,3-4,11-13H,2,5-10H2,(H2,20,21,22)

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)=129.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.876 g/mol  logS: -4.10263  SlogP: 2.5406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525061  Sterimol/B1: 2.50249  Sterimol/B2: 3.75335  Sterimol/B3: 4.11463
  Sterimol/B4: 6.93217  Sterimol/L: 19.2278 
 
 Surface and Volume Properties
  Accessible surface: 642.44  Positive charged surface: 455.964  Negative charged surface: 186.476  Volume: 346.25
  Hydrophobic surface: 471.721  Hydrophilic surface: 170.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs03217230
PUBCHEM-ZINC05161770