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


PUBCHEM-ZINC06394824

 MMsINC code: MMs03705174
Type: Neutral
Formula: C21H36N2O4
SMILES:   OC1C2(CCC(C2(C)C)C1CC(=O)NC(C(=O)N1CCCCCC1)CO)C
InChI:   InChI=1/C21H36N2O4/c1-20(2)15-8-9-21(20,3)18(26)14(15)12-17(25)22-16(13-24)19(27)23-10-6-4-5-7-11-23/h14-16,18,24,26H,4-13H2,1-3H3,(H,22,25)/t14-,15+,16+,18-,21-/m1/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)=153.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.529 g/mol  logS: -2.94009  SlogP: 1.6894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698464  Sterimol/B1: 2.393  Sterimol/B2: 3.51127  Sterimol/B3: 4.31442
  Sterimol/B4: 6.68268  Sterimol/L: 17.5984 
 
 Surface and Volume Properties
  Accessible surface: 624.207  Positive charged surface: 476.492  Negative charged surface: 147.715  Volume: 383.75
  Hydrophobic surface: 448.941  Hydrophilic surface: 175.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.