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


CHEMDIV-ZINC03048765

 MMsINC code: MMs00908184
Type: Neutral
Formula: C19H27N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)CCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C19H27N3O2/c1-21-15-16(17-5-2-3-6-18(17)21)7-8-19(23)20-9-4-10-22-11-13-24-14-12-22/h2-3,5-6,15H,4,7-14H2,1H3,(H,20,23)

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)=52.5982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -2.04945  SlogP: 2.30857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457149  Sterimol/B1: 2.28383  Sterimol/B2: 3.59541  Sterimol/B3: 4.59369
  Sterimol/B4: 7.67317  Sterimol/L: 19.8412 
 
 Surface and Volume Properties
  Accessible surface: 646.679  Positive charged surface: 506.938  Negative charged surface: 134.991  Volume: 341.625
  Hydrophobic surface: 568.177  Hydrophilic surface: 78.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00908185
CHEMDIV-ZINC03048765