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


PUBCHEM-ZINC03036106

 MMsINC code: MMs02983887
Type: Neutral
Formula: C22H31ClN2O2
SMILES:   ClCC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(cc1)C)C1CCCC1
InChI:   InChI=1/C22H31ClN2O2/c1-16-11-13-17(14-12-16)21(22(27)24-18-7-3-2-4-8-18)25(20(26)15-23)19-9-5-6-10-19/h11-14,18-19,21H,2-10,15H2,1H3,(H,24,27)/t21-/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)=122.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.955 g/mol  logS: -5.26385  SlogP: 4.59052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204437  Sterimol/B1: 2.28194  Sterimol/B2: 3.3976  Sterimol/B3: 7.26428
  Sterimol/B4: 11.0354  Sterimol/L: 14.6487 
 
 Surface and Volume Properties
  Accessible surface: 663.252  Positive charged surface: 437.273  Negative charged surface: 225.978  Volume: 386
  Hydrophobic surface: 568.272  Hydrophilic surface: 94.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.