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


CHEMDIV-ZINC04034830

 MMsINC code: MMs00923396
Type: Neutral
Formula: C21H37N3O4
SMILES:   O(CC)C(=O)N1CCC(NC(=O)C(NC(=O)C2CCCCC2)CC(C)C)CC1
InChI:   InChI=1/C21H37N3O4/c1-4-28-21(27)24-12-10-17(11-13-24)22-20(26)18(14-15(2)3)23-19(25)16-8-6-5-7-9-16/h15-18H,4-14H2,1-3H3,(H,22,26)(H,23,25)/t18-/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)=37.4496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.544 g/mol  logS: -4.37261  SlogP: 2.8347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531102  Sterimol/B1: 2.36128  Sterimol/B2: 3.26778  Sterimol/B3: 5.58034
  Sterimol/B4: 8.88419  Sterimol/L: 20.2871 
 
 Surface and Volume Properties
  Accessible surface: 725.709  Positive charged surface: 569.258  Negative charged surface: 156.451  Volume: 404.5
  Hydrophobic surface: 585.887  Hydrophilic surface: 139.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.