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


PUBCHEM-ZINC06468175

 MMsINC code: MMs03749831
Type: Neutral
Formula: C20H36N2O2
SMILES:   O=C(NC1CCCCC1C)CCCCC(=O)NC1CCCCC1C
InChI:   InChI=1/C20H36N2O2/c1-15-9-3-5-11-17(15)21-19(23)13-7-8-14-20(24)22-18-12-6-4-10-16(18)2/h15-18H,3-14H2,1-2H3,(H,21,23)(H,22,24)/t15-,16+,17+,18-

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)=25.3892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.52 g/mol  logS: -3.44888  SlogP: 3.9366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366398  Sterimol/B1: 2.04201  Sterimol/B2: 3.35313  Sterimol/B3: 3.6555
  Sterimol/B4: 6.84063  Sterimol/L: 19.529 
 
 Surface and Volume Properties
  Accessible surface: 658.706  Positive charged surface: 512.564  Negative charged surface: 146.141  Volume: 368.25
  Hydrophobic surface: 564.236  Hydrophilic surface: 94.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.