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


IBS-ZINC02213063

 MMsINC code: MMs01804649
Type: Neutral
Formula: C21H18ClN3O3
SMILES:   Clc1cc(-c2[nH]nc3c2C(N(CC=C)C3=O)c2cc(O)ccc2)c(O)cc1C
InChI:   InChI=1/C21H18ClN3O3/c1-3-7-25-20(12-5-4-6-13(26)9-12)17-18(23-24-19(17)21(25)28)14-10-15(22)11(2)8-16(14)27/h3-6,8-10,20,26-27H,1,7H2,2H3,(H,23,24)/t20-/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)=113.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.846 g/mol  logS: -4.96655  SlogP: 4.27642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161821  Sterimol/B1: 3.29423  Sterimol/B2: 4.58793  Sterimol/B3: 4.90653
  Sterimol/B4: 6.53369  Sterimol/L: 14.5932 
 
 Surface and Volume Properties
  Accessible surface: 597.605  Positive charged surface: 344.801  Negative charged surface: 252.804  Volume: 355.5
  Hydrophobic surface: 366.64  Hydrophilic surface: 230.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.