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


NCID-ZINC05600254

 MMsINC code: MMs02478897
Type: Neutral
Formula: C16H30N4O2
SMILES:   O=C(NCCCCCCNC(=O)C1NCCC1)C1NCCC1
InChI:   InChI=1/C16H30N4O2/c21-15(13-7-5-11-17-13)19-9-3-1-2-4-10-20-16(22)14-8-6-12-18-14/h13-14,17-18H,1-12H2,(H,19,21)(H,20,22)/t13-,14+

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)=46.8317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.442 g/mol  logS: -1.3814  SlogP: 0.2832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166553  Sterimol/B1: 2.50234  Sterimol/B2: 2.58334  Sterimol/B3: 3.40387
  Sterimol/B4: 4.3597  Sterimol/L: 22.8594 
 
 Surface and Volume Properties
  Accessible surface: 653.183  Positive charged surface: 533.772  Negative charged surface: 119.411  Volume: 325.75
  Hydrophobic surface: 510.818  Hydrophilic surface: 142.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02478898
NCID-ZINC05600254