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


CHEMBRIDGE-ZINC00111474

 MMsINC code: MMs00588765
Type: Neutral
Formula: C18H20ClN3O
SMILES:   Clc1cc(C(Nc2nc3c(n2CCC)cccc3)C)c(O)cc1
InChI:   InChI=1/C18H20ClN3O/c1-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12(2)14-11-13(19)8-9-17(14)23/h4-9,11-12,23H,3,10H2,1-2H3,(H,20,21)/t12-/m1/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)=45.5023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.831 g/mol  logS: -5.09322  SlogP: 5.3403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078272  Sterimol/B1: 2.02299  Sterimol/B2: 3.40472  Sterimol/B3: 3.5509
  Sterimol/B4: 9.36939  Sterimol/L: 15.4701 
 
 Surface and Volume Properties
  Accessible surface: 587.96  Positive charged surface: 328.009  Negative charged surface: 259.951  Volume: 317.25
  Hydrophobic surface: 482.268  Hydrophilic surface: 105.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.