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


CHEMDIV-ZINC02497024

 MMsINC code: MMs00881734
Type: Neutral
Formula: C21H38N2O2
SMILES:   O=C(NC(CC(C)C)C(=O)NC1CCC(CC1)C)C1CCC(CC1)C
InChI:   InChI=1/C21H38N2O2/c1-14(2)13-19(21(25)22-18-11-7-16(4)8-12-18)23-20(24)17-9-5-15(3)6-10-17/h14-19H,5-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-,17+,18+,19-/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)=70.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.547 g/mol  logS: -5.8512  SlogP: 4.0385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938  Sterimol/B1: 3.14983  Sterimol/B2: 3.26827  Sterimol/B3: 4.54078
  Sterimol/B4: 6.31835  Sterimol/L: 15.9746 
 
 Surface and Volume Properties
  Accessible surface: 616.811  Positive charged surface: 467.318  Negative charged surface: 149.494  Volume: 377
  Hydrophobic surface: 498.421  Hydrophilic surface: 118.39
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.