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


CHEMBRIDGE-ZINC00668764

 MMsINC code: MMs00638790
Type: Neutral
Formula: C28H50N2O2
SMILES:   O=C(NC1CC(CC(C1)(C)C)(CNC(=O)CCC1CCCCC1)C)CCC1CCCCC1
InChI:   InChI=1/C28H50N2O2/c1-27(2)18-24(30-26(32)17-15-23-12-8-5-9-13-23)19-28(3,20-27)21-29-25(31)16-14-22-10-6-4-7-11-22/h22-24H,4-21H2,1-3H3,(H,29,31)(H,30,32)/t24-,28-/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)=65.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.72 g/mol  logS: -8.59696  SlogP: 6.5248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03443  Sterimol/B1: 2.5179  Sterimol/B2: 3.20831  Sterimol/B3: 4.84229
  Sterimol/B4: 11.7552  Sterimol/L: 22.1655 
 
 Surface and Volume Properties
  Accessible surface: 838.567  Positive charged surface: 664.323  Negative charged surface: 174.245  Volume: 489.25
  Hydrophobic surface: 718.172  Hydrophilic surface: 120.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.