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


IBS-ZINC02353688

 MMsINC code: MMs01841192
Type: Neutral
Formula: C20H18ClN3O2
SMILES:   Clc1ccc(cc1)C1N(CCC)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C20H18ClN3O2/c1-2-11-24-19(12-7-9-13(21)10-8-12)16-17(22-23-18(16)20(24)26)14-5-3-4-6-15(14)25/h3-10,19,25H,2,11H2,1H3,(H,22,23)/t19-/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)=106.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.836 g/mol  logS: -5.20078  SlogP: 4.4864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192117  Sterimol/B1: 2.27989  Sterimol/B2: 4.3123  Sterimol/B3: 5.69347
  Sterimol/B4: 7.84181  Sterimol/L: 14.6767 
 
 Surface and Volume Properties
  Accessible surface: 585.17  Positive charged surface: 329.536  Negative charged surface: 255.634  Volume: 339.125
  Hydrophobic surface: 435.293  Hydrophilic surface: 149.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.