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


IFLAB-ZINC04939853

 MMsINC code: MMs02067430
Type: Neutral
Formula: C22H22ClN5O
SMILES:   Clc1ccccc1C(=O)Nc1cc(ccc1)-c1nnc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C22H22ClN5O/c1-27-11-13-28(14-12-27)21-10-9-20(25-26-21)16-5-4-6-17(15-16)24-22(29)18-7-2-3-8-19(18)23/h2-10,15H,11-14H2,1H3,(H,24,29)

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)=182.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.905 g/mol  logS: -5.50442  SlogP: 3.8011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200345  Sterimol/B1: 3.44472  Sterimol/B2: 3.48524  Sterimol/B3: 3.77415
  Sterimol/B4: 8.79126  Sterimol/L: 19.644 
 
 Surface and Volume Properties
  Accessible surface: 682.827  Positive charged surface: 419.159  Negative charged surface: 257.823  Volume: 381
  Hydrophobic surface: 603.097  Hydrophilic surface: 79.73
 
 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


MMs02067431
IFLAB-ZINC04939853