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


IBS-ZINC04802441

 MMsINC code: MMs01894316
Type: Neutral
Formula: C16H20N2O
SMILES:   O=C(CN1CCCCC1C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H20N2O/c1-12-6-4-5-9-18(12)11-16(19)14-10-17-15-8-3-2-7-13(14)15/h2-3,7-8,10,12,17H,4-6,9,11H2,1H3/t12-/m0/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)=62.0723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -2.95894  SlogP: 3.225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570446  Sterimol/B1: 2.13868  Sterimol/B2: 2.43832  Sterimol/B3: 4.48346
  Sterimol/B4: 6.25538  Sterimol/L: 15.1712 
 
 Surface and Volume Properties
  Accessible surface: 493.572  Positive charged surface: 328.547  Negative charged surface: 159.812  Volume: 265.875
  Hydrophobic surface: 409.719  Hydrophilic surface: 83.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01894317
IBS-ZINC04802441