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


ENAMINE-ZINC07057146

MMsINC code: MMs01721199

Type: Neutral
Formula: C21H25ClN2O3
SMILES:   Clc1cc(ccc1)CNC(=O)C(NC(=O)c1ccccc1OCC)C(C)C
InChI:   InChI=1/C21H25ClN2O3/c1-4-27-18-11-6-5-10-17(18)20(25)24-19(14(2)3)21(26)23-13-15-8-7-9-16(22)12-15/h5-12,14,19H,4,13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/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)=89.2491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.895 g/mol  logS: -5.31411  SlogP: 4.0759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847944  Sterimol/B1: 1.969  Sterimol/B2: 4.49909  Sterimol/B3: 5.11036
  Sterimol/B4: 8.79979  Sterimol/L: 18.1119 
 
 Surface and Volume Properties
  Accessible surface: 685.115  Positive charged surface: 396.473  Negative charged surface: 288.643  Volume: 380.125
  Hydrophobic surface: 569.076  Hydrophilic surface: 116.039
 
 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.