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


IBS-ZINC04833476

 MMsINC code: MMs01899442
Type: Neutral
Formula: C17H28N2O3
SMILES:   O(CC(CN1CCN(CC1)C)C)c1c(OC)cccc1OC
InChI:   InChI=1/C17H28N2O3/c1-14(12-19-10-8-18(2)9-11-19)13-22-17-15(20-3)6-5-7-16(17)21-4/h5-7,14H,8-13H2,1-4H3/t14-/m1/s1

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)=109.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.422 g/mol  logS: -1.88418  SlogP: 1.9661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494835  Sterimol/B1: 2.29963  Sterimol/B2: 4.13045  Sterimol/B3: 4.6562
  Sterimol/B4: 7.65782  Sterimol/L: 17.4778 
 
 Surface and Volume Properties
  Accessible surface: 600.011  Positive charged surface: 526.003  Negative charged surface: 74.0087  Volume: 322.5
  Hydrophobic surface: 570.373  Hydrophilic surface: 29.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01899443
IBS-ZINC04833476