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


IBS-ZINC02250960

 MMsINC code: MMs01815351
Type: Neutral
Formula: C23H22ClN5O
SMILES:   Clc1cc(-n2c3nc4c(nc3c(C(=O)NC3CCCC3)c2N)cccc4)c(cc1)C
InChI:   InChI=1/C23H22ClN5O/c1-13-10-11-14(24)12-18(13)29-21(25)19(23(30)26-15-6-2-3-7-15)20-22(29)28-17-9-5-4-8-16(17)27-20/h4-5,8-12,15H,2-3,6-7,25H2,1H3,(H,26,30)

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)=134.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.916 g/mol  logS: -6.39922  SlogP: 4.79012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107484  Sterimol/B1: 2.17159  Sterimol/B2: 3.7651  Sterimol/B3: 7.70569
  Sterimol/B4: 9.25509  Sterimol/L: 16.1306 
 
 Surface and Volume Properties
  Accessible surface: 694.197  Positive charged surface: 401.973  Negative charged surface: 292.224  Volume: 391.75
  Hydrophobic surface: 579.856  Hydrophilic surface: 114.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.