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


PUBCHEM-ZINC05514419

 MMsINC code: MMs03294012
Type: Neutral
Formula: C18H30N2O4
SMILES:   O(CCCC)c1ccccc1C(=O)NCCCN(CCO)CCO
InChI:   InChI=1/C18H30N2O4/c1-2-3-15-24-17-8-5-4-7-16(17)18(23)19-9-6-10-20(11-13-21)12-14-22/h4-5,7-8,21-22H,2-3,6,9-15H2,1H3,(H,19,23)

Download   format file 
Drug Similarity  |  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)=84.7574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.448 g/mol  logS: -2.32017  SlogP: 1.272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370194  Sterimol/B1: 2.09346  Sterimol/B2: 3.23115  Sterimol/B3: 4.48368
  Sterimol/B4: 9.5301  Sterimol/L: 18.9919 
 
 Surface and Volume Properties
  Accessible surface: 685.258  Positive charged surface: 538.349  Negative charged surface: 146.908  Volume: 349.375
  Hydrophobic surface: 532.291  Hydrophilic surface: 152.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03294013
PUBCHEM-ZINC05514419