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


ENAMINE-ZINC03593462

 MMsINC code: MMs01519429
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1ccccc1C1(NC(=O)N(CC(=O)NC2CCCc3c2cccc3)C1=O)C
InChI:   InChI=1/C22H22ClN3O3/c1-22(16-10-4-5-11-17(16)23)20(28)26(21(29)25-22)13-19(27)24-18-12-6-8-14-7-2-3-9-15(14)18/h2-5,7,9-11,18H,6,8,12-13H2,1H3,(H,24,27)(H,25,29)/t18-,22-/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)=86.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -5.70522  SlogP: 3.70777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547469  Sterimol/B1: 1.969  Sterimol/B2: 4.85548  Sterimol/B3: 5.02766
  Sterimol/B4: 5.85274  Sterimol/L: 18.2704 
 
 Surface and Volume Properties
  Accessible surface: 639.625  Positive charged surface: 368.224  Negative charged surface: 271.401  Volume: 373.5
  Hydrophobic surface: 518.171  Hydrophilic surface: 121.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.