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


KEYORGANICS-ZINC04037669

 MMsINC code: MMs02117762
Type: Neutral
Formula: C14H18N2O
SMILES:   OCCNC1CCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C14H18N2O/c17-9-8-15-13-7-3-5-11-10-4-1-2-6-12(10)16-14(11)13/h1-2,4,6,13,15-17H,3,5,7-9H2/t13-/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)=37.0437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -1.95307  SlogP: 2.22267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604619  Sterimol/B1: 3.00137  Sterimol/B2: 3.41054  Sterimol/B3: 4.1057
  Sterimol/B4: 5.93581  Sterimol/L: 14.0216 
 
 Surface and Volume Properties
  Accessible surface: 466.821  Positive charged surface: 332.956  Negative charged surface: 128.021  Volume: 235.5
  Hydrophobic surface: 385.664  Hydrophilic surface: 81.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02117763
KEYORGANICS-ZINC04037669