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


PUBCHEM-ZINC01746547

 MMsINC code: MMs02819811
Type: Neutral
Formula: C23H25Cl2N5O
SMILES:   Clc1ccc(cc1)-c1c(nc(nc1N)N)CNc1ccc(cc1)CCCCC(=O)CCl
InChI:   InChI=1/C23H25Cl2N5O/c24-13-19(31)4-2-1-3-15-5-11-18(12-6-15)28-14-20-21(22(26)30-23(27)29-20)16-7-9-17(25)10-8-16/h5-12,28H,1-4,13-14H2,(H4,26,27,29,30)

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)=62.6062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.393 g/mol  logS: -7.56447  SlogP: 5.36057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0354511  Sterimol/B1: 2.4921  Sterimol/B2: 4.81831  Sterimol/B3: 6.82903
  Sterimol/B4: 7.11429  Sterimol/L: 22.5498 
 
 Surface and Volume Properties
  Accessible surface: 767.026  Positive charged surface: 450.215  Negative charged surface: 315.133  Volume: 424
  Hydrophobic surface: 484.535  Hydrophilic surface: 282.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.