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


CHEMBLOCK-ZINC04707697

 MMsINC code: MMs00571205
Type: Neutral
Formula: C21H23ClN4O2
SMILES:   Clc1ccc(N2C(=O)C(N3CCN(CC3)CCc3ccncc3)CC2=O)cc1
InChI:   InChI=1/C21H23ClN4O2/c22-17-1-3-18(4-2-17)26-20(27)15-19(21(26)28)25-13-11-24(12-14-25)10-7-16-5-8-23-9-6-16/h1-6,8-9,19H,7,10-15H2/t19-/m1/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)=122.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.894 g/mol  logS: -3.14919  SlogP: 2.22717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672122  Sterimol/B1: 2.90152  Sterimol/B2: 4.73099  Sterimol/B3: 4.80415
  Sterimol/B4: 4.90528  Sterimol/L: 20.9269 
 
 Surface and Volume Properties
  Accessible surface: 665.644  Positive charged surface: 428.856  Negative charged surface: 236.788  Volume: 371.5
  Hydrophobic surface: 584.09  Hydrophilic surface: 81.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs00571206
CHEMBLOCK-ZINC04707697