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


IBS-ZINC02323066

 MMsINC code: MMs01832120
Type: Neutral
Formula: C19H18ClN3O3
SMILES:   Clc1ccc(nc1)NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC(C)C
InChI:   InChI=1/C19H18ClN3O3/c1-11(2)10-23-14-6-4-3-5-13(14)17(24)16(19(23)26)18(25)22-15-8-7-12(20)9-21-15/h3-9,11,24H,10H2,1-2H3,(H,21,22,25)

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)=98.1963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.824 g/mol  logS: -4.30746  SlogP: 3.6454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044024  Sterimol/B1: 2.22014  Sterimol/B2: 2.8699  Sterimol/B3: 3.62029
  Sterimol/B4: 9.19648  Sterimol/L: 17.1573 
 
 Surface and Volume Properties
  Accessible surface: 591.443  Positive charged surface: 327.304  Negative charged surface: 264.139  Volume: 333.375
  Hydrophobic surface: 438.299  Hydrophilic surface: 153.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.