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


ENAMINE-ZINC06541256

 MMsINC code: MMs01669255
Type: Neutral
Formula: C22H26ClN3O3
SMILES:   Clc1ccc(NC(=O)CN(C(=O)CNC(=O)c2ccc(cc2)C(C)(C)C)C)cc1
InChI:   InChI=1/C22H26ClN3O3/c1-22(2,3)16-7-5-15(6-8-16)21(29)24-13-20(28)26(4)14-19(27)25-18-11-9-17(23)10-12-18/h5-12H,13-14H2,1-4H3,(H,24,29)(H,25,27)

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)=121.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.921 g/mol  logS: -6.34789  SlogP: 3.4644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491048  Sterimol/B1: 3.09188  Sterimol/B2: 4.70501  Sterimol/B3: 5.02276
  Sterimol/B4: 7.50092  Sterimol/L: 20.4605 
 
 Surface and Volume Properties
  Accessible surface: 732.112  Positive charged surface: 431.061  Negative charged surface: 301.051  Volume: 398.75
  Hydrophobic surface: 561.698  Hydrophilic surface: 170.414
 
 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.