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


IFLAB-ZINC03911864

 MMsINC code: MMs02006903
Type: Neutral
Formula: C20H19ClN2O2
SMILES:   Clc1ccccc1C(=O)NCCc1cc2c(nc1O)c(C)c(cc2)C
InChI:   InChI=1/C20H19ClN2O2/c1-12-7-8-14-11-15(19(24)23-18(14)13(12)2)9-10-22-20(25)16-5-3-4-6-17(16)21/h3-8,11H,9-10H2,1-2H3,(H,22,25)(H,23,24)

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)=86.4216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.837 g/mol  logS: -5.26691  SlogP: 4.18311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431817  Sterimol/B1: 4.10186  Sterimol/B2: 4.24889  Sterimol/B3: 4.32645
  Sterimol/B4: 4.39744  Sterimol/L: 19.6198 
 
 Surface and Volume Properties
  Accessible surface: 613.925  Positive charged surface: 333.971  Negative charged surface: 274.982  Volume: 333.75
  Hydrophobic surface: 516.736  Hydrophilic surface: 97.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.