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


CHEMBRIDGE-ZINC04833927

 MMsINC code: MMs00795974
Type: Neutral
Formula: C18H21Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1OCC(O)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H21Cl2N3O2/c19-14-4-5-17(16(20)11-14)25-13-15(24)12-22-7-9-23(10-8-22)18-3-1-2-6-21-18/h1-6,11,15,24H,7-10,12-13H2/t15-/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)=141.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.291 g/mol  logS: -3.5229  SlogP: 2.9503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246005  Sterimol/B1: 3.33737  Sterimol/B2: 3.48493  Sterimol/B3: 3.63
  Sterimol/B4: 5.51636  Sterimol/L: 21.5362 
 
 Surface and Volume Properties
  Accessible surface: 651.581  Positive charged surface: 393.348  Negative charged surface: 258.232  Volume: 344.125
  Hydrophobic surface: 586.208  Hydrophilic surface: 65.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00795975
CHEMBRIDGE-ZINC04833927