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


PUBCHEM-ZINC02863262

 MMsINC code: MMs02945468
Type: Neutral
Formula: C23H20ClN3O2
SMILES:   Clc1cc(C(Nc2ncccc2)c2ccc(OCC)cc2)c(O)c2ncccc12
InChI:   InChI=1/C23H20ClN3O2/c1-2-29-16-10-8-15(9-11-16)21(27-20-7-3-4-12-25-20)18-14-19(24)17-6-5-13-26-22(17)23(18)28/h3-14,21,28H,2H2,1H3,(H,25,27)/t21-/m0/s1

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)=108.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.885 g/mol  logS: -5.10873  SlogP: 5.6845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149089  Sterimol/B1: 4.61429  Sterimol/B2: 5.10857  Sterimol/B3: 6.80463
  Sterimol/B4: 6.94536  Sterimol/L: 15.9484 
 
 Surface and Volume Properties
  Accessible surface: 669.917  Positive charged surface: 400.456  Negative charged surface: 264.459  Volume: 381.875
  Hydrophobic surface: 560.839  Hydrophilic surface: 109.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.