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


ENAMINE-ZINC02634797

 MMsINC code: MMs01264798
Type: Neutral
Formula: C22H24ClN3O2
SMILES:   Clc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCCCC
InChI:   InChI=1/C22H24ClN3O2/c1-2-3-12-24-22(28)20(26-21(27)17-9-4-6-10-18(17)23)13-15-14-25-19-11-7-5-8-16(15)19/h4-11,14,20,25H,2-3,12-13H2,1H3,(H,24,28)(H,26,27)/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)=92.0969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.906 g/mol  logS: -5.60134  SlogP: 4.07867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663147  Sterimol/B1: 3.80283  Sterimol/B2: 4.51714  Sterimol/B3: 5.78631
  Sterimol/B4: 8.90646  Sterimol/L: 17.1753 
 
 Surface and Volume Properties
  Accessible surface: 687.056  Positive charged surface: 410.495  Negative charged surface: 272.128  Volume: 383.125
  Hydrophobic surface: 577.32  Hydrophilic surface: 109.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.