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


PUBCHEM-ZINC01709210

 MMsINC code: MMs02819058
Type: Neutral
Formula: C21H36N2O2
SMILES:   O(C(=O)c1ccc(N)cc1)C(CNC(CCC(C)C)CCC(C)C)C
InChI:   InChI=1/C21H36N2O2/c1-15(2)6-12-20(13-7-16(3)4)23-14-17(5)25-21(24)18-8-10-19(22)11-9-18/h8-11,15-17,20,23H,6-7,12-14,22H2,1-5H3/t17-/m0/s1

Download   format file 
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)=69.0566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.531 g/mol  logS: -5.73092  SlogP: 4.6447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179803  Sterimol/B1: 2.04982  Sterimol/B2: 3.52748  Sterimol/B3: 6.69983
  Sterimol/B4: 11.3861  Sterimol/L: 16.2058 
 
 Surface and Volume Properties
  Accessible surface: 717.791  Positive charged surface: 508.847  Negative charged surface: 208.944  Volume: 386.75
  Hydrophobic surface: 524.351  Hydrophilic surface: 193.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02819059
PUBCHEM-ZINC01709210