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


PUBCHEM-ZINC05820108

 MMsINC code: MMs03399131
Type: Neutral
Formula: C22H34N2O3
SMILES:   Oc1cccc(C)c1C(=O)CC1N(CCC1)CCCNC(=O)CCCCC
InChI:   InChI=1/C22H34N2O3/c1-3-4-5-12-21(27)23-13-8-15-24-14-7-10-18(24)16-20(26)22-17(2)9-6-11-19(22)25/h6,9,11,18,25H,3-5,7-8,10,12-16H2,1-2H3,(H,23,27)/t18-/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)=51.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.525 g/mol  logS: -4.26308  SlogP: 3.82442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352999  Sterimol/B1: 3.3917  Sterimol/B2: 4.73105  Sterimol/B3: 5.00645
  Sterimol/B4: 7.21627  Sterimol/L: 21.8845 
 
 Surface and Volume Properties
  Accessible surface: 738.891  Positive charged surface: 545.766  Negative charged surface: 193.125  Volume: 395.5
  Hydrophobic surface: 605.601  Hydrophilic surface: 133.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03399132
PUBCHEM-ZINC05820108