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


IBS-ZINC05215633

 MMsINC code: MMs01931886
Type: Neutral
Formula: C14H20N2O
SMILES:   OC(CN(CC)CC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H20N2O/c1-3-16(4-2)10-14(17)12-9-15-13-8-6-5-7-11(12)13/h5-9,14-15,17H,3-4,10H2,1-2H3/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)=50.2209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -1.99811  SlogP: 2.6386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910737  Sterimol/B1: 2.66594  Sterimol/B2: 2.88212  Sterimol/B3: 4.31165
  Sterimol/B4: 6.25336  Sterimol/L: 13.2179 
 
 Surface and Volume Properties
  Accessible surface: 473.094  Positive charged surface: 307.683  Negative charged surface: 161.949  Volume: 248.125
  Hydrophobic surface: 347.955  Hydrophilic surface: 125.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01931887
IBS-ZINC05215633