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


PUBCHEM-ZINC05597267

 MMsINC code: MMs03318592
Type: Neutral
Formula: C18H19ClN4O
SMILES:   Clc1ccc(cc1)Cn1nc(nn1)-c1ccc(OCCCC)cc1
InChI:   InChI=1/C18H19ClN4O/c1-2-3-12-24-17-10-6-15(7-11-17)18-20-22-23(21-18)13-14-4-8-16(19)9-5-14/h4-11H,2-3,12-13H2,1H3

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)=76.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.83 g/mol  logS: -5.5119  SlogP: 4.4871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360202  Sterimol/B1: 3.97002  Sterimol/B2: 4.01004  Sterimol/B3: 4.22697
  Sterimol/B4: 5.96525  Sterimol/L: 19.6018 
 
 Surface and Volume Properties
  Accessible surface: 635.492  Positive charged surface: 353.02  Negative charged surface: 282.472  Volume: 327.125
  Hydrophobic surface: 538.963  Hydrophilic surface: 96.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.