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


IBS-ZINC05343562

 MMsINC code: MMs01940678
Type: Neutral
Formula: C19H18ClN3O2
SMILES:   Clc1cccc(NC(=O)c2[nH]nc(c2)-c2ccc(C)c(C)c2O)c1C
InChI:   InChI=1/C19H18ClN3O2/c1-10-7-8-13(18(24)11(10)2)16-9-17(23-22-16)19(25)21-15-6-4-5-14(20)12(15)3/h4-9,24H,1-3H3,(H,21,25)(H,22,23)

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)=95.8537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.825 g/mol  logS: -5.50621  SlogP: 4.61326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101677  Sterimol/B1: 2.48116  Sterimol/B2: 3.14966  Sterimol/B3: 3.45423
  Sterimol/B4: 5.24885  Sterimol/L: 19.3204 
 
 Surface and Volume Properties
  Accessible surface: 608.334  Positive charged surface: 324.065  Negative charged surface: 284.269  Volume: 329
  Hydrophobic surface: 485.036  Hydrophilic surface: 123.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.