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


ENAMINE-ZINC02619881

 MMsINC code: MMs01254649
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NCc2ccc(cc2)C)C1=O)C
InChI:   InChI=1/C20H20ClN3O3/c1-13-3-5-14(6-4-13)11-22-17(25)12-24-18(26)20(2,23-19(24)27)15-7-9-16(21)10-8-15/h3-10H,11-12H2,1-2H3,(H,22,25)(H,23,27)/t20-/m1/s1

Download   format file 
Drug Similarity  |  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)=52.1858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -5.27828  SlogP: 3.30972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461013  Sterimol/B1: 2.97979  Sterimol/B2: 3.84837  Sterimol/B3: 4.66124
  Sterimol/B4: 4.95518  Sterimol/L: 21.0147 
 
 Surface and Volume Properties
  Accessible surface: 661.965  Positive charged surface: 352.261  Negative charged surface: 309.704  Volume: 353.75
  Hydrophobic surface: 509.601  Hydrophilic surface: 152.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.