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


PUBCHEM-ZINC05292697

 MMsINC code: MMs03234149
Type: Neutral
Formula: C18H22ClN3O3
SMILES:   Clc1cc(ccc1)C(NC(=O)CN1C(=O)C2(NC1=O)CCCCC2)C
InChI:   InChI=1/C18H22ClN3O3/c1-12(13-6-5-7-14(19)10-13)20-15(23)11-22-16(24)18(21-17(22)25)8-3-2-4-9-18/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,20,23)(H,21,25)/t12-/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)=31.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.845 g/mol  logS: -4.5076  SlogP: 2.8674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709407  Sterimol/B1: 1.97422  Sterimol/B2: 3.42279  Sterimol/B3: 5.41055
  Sterimol/B4: 5.87974  Sterimol/L: 18.025 
 
 Surface and Volume Properties
  Accessible surface: 612.773  Positive charged surface: 353.426  Negative charged surface: 259.347  Volume: 335
  Hydrophobic surface: 477.481  Hydrophilic surface: 135.292
 
 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.