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


IBS-ZINC02225308

 MMsINC code: MMs01808351
Type: Neutral
Formula: C22H28ClN5O
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(N1CCN(CC1)CCO)=CC(=N2)C(C)(C)C
InChI:   InChI=1/C22H28ClN5O/c1-22(2,3)19-14-20(27-10-8-26(9-11-27)12-13-29)28-21(25-19)18(15-24-28)16-4-6-17(23)7-5-16/h4-7,14-15,29H,8-13H2,1-3H3

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)=174.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.953 g/mol  logS: -4.77342  SlogP: 3.744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061558  Sterimol/B1: 3.35855  Sterimol/B2: 3.40711  Sterimol/B3: 3.81101
  Sterimol/B4: 8.38223  Sterimol/L: 19.0808 
 
 Surface and Volume Properties
  Accessible surface: 695.981  Positive charged surface: 477.533  Negative charged surface: 218.449  Volume: 400.75
  Hydrophobic surface: 571.672  Hydrophilic surface: 124.309
 
 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


MMs01808352
IBS-ZINC02225308