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


CHEMBRIDGE-ZINC00384388

 MMsINC code: MMs00611806
Type: Neutral
Formula: C17H19ClN4O2
SMILES:   Clc1ccccc1-n1ncc(C(=O)N2CCCCC2)c1NC(=O)C
InChI:   InChI=1/C17H19ClN4O2/c1-12(23)20-16-13(17(24)21-9-5-2-6-10-21)11-19-22(16)15-8-4-3-7-14(15)18/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,20,23)

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)=105.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.818 g/mol  logS: -3.58808  SlogP: 3.1102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100947  Sterimol/B1: 1.99494  Sterimol/B2: 3.72909  Sterimol/B3: 4.23225
  Sterimol/B4: 8.12292  Sterimol/L: 15.1712 
 
 Surface and Volume Properties
  Accessible surface: 561.922  Positive charged surface: 348.256  Negative charged surface: 213.666  Volume: 316.75
  Hydrophobic surface: 494.515  Hydrophilic surface: 67.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.