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


IBS-ZINC02342563

 MMsINC code: MMs01837800
Type: Neutral
Formula: C22H24ClN7O2
SMILES:   Clc1cc(N2CCN(CC2)Cc2nc(nc(n2)N)Nc2cc3OCCOc3cc2)ccc1
InChI:   InChI=1/C22H24ClN7O2/c23-15-2-1-3-17(12-15)30-8-6-29(7-9-30)14-20-26-21(24)28-22(27-20)25-16-4-5-18-19(13-16)32-11-10-31-18/h1-5,12-13H,6-11,14H2,(H3,24,25,26,27,28)

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)=120.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.934 g/mol  logS: -5.55263  SlogP: 3.2106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878591  Sterimol/B1: 2.32432  Sterimol/B2: 4.991  Sterimol/B3: 5.66438
  Sterimol/B4: 7.8842  Sterimol/L: 20.1845 
 
 Surface and Volume Properties
  Accessible surface: 739.251  Positive charged surface: 510.227  Negative charged surface: 229.024  Volume: 407.875
  Hydrophobic surface: 565.859  Hydrophilic surface: 173.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01837801
IBS-ZINC02342563