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


NCID-ZINC05831495

 MMsINC code: MMs02503697
Type: Neutral
Formula: C23H24Cl2N6O2
SMILES:   Clc1nc(nc(NCC2(CC(OCc3ccccc3)C2)CO)c1N=Nc1ccc(Cl)cc1)N
InChI:   InChI=1/C23H24Cl2N6O2/c24-16-6-8-17(9-7-16)30-31-19-20(25)28-22(26)29-21(19)27-13-23(14-32)10-18(11-23)33-12-15-4-2-1-3-5-15/h1-9,18,32H,10-14H2,(H3,26,27,28,29)/b31-30-/t18-,23-

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)=156.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.391 g/mol  logS: -6.60199  SlogP: 5.8172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10568  Sterimol/B1: 4.22664  Sterimol/B2: 4.58193  Sterimol/B3: 4.61422
  Sterimol/B4: 6.97663  Sterimol/L: 17.835 
 
 Surface and Volume Properties
  Accessible surface: 722.555  Positive charged surface: 314.465  Negative charged surface: 327.162  Volume: 427.625
  Hydrophobic surface: 587.723  Hydrophilic surface: 134.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.