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


CHEMBRIDGE-ZINC02178083

 MMsINC code: MMs00703499
Type: Neutral
Formula: C13H21NO
SMILES:   OCCCCNCc1ccc(cc1)CC
InChI:   InChI=1/C13H21NO/c1-2-12-5-7-13(8-6-12)11-14-9-3-4-10-15/h5-8,14-15H,2-4,9-11H2,1H3

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)=21.8211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.31552  SlogP: 2.37747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499269  Sterimol/B1: 3.32177  Sterimol/B2: 3.47496  Sterimol/B3: 3.65254
  Sterimol/B4: 3.68721  Sterimol/L: 17.9717 
 
 Surface and Volume Properties
  Accessible surface: 496.711  Positive charged surface: 366.625  Negative charged surface: 130.086  Volume: 234.75
  Hydrophobic surface: 398.529  Hydrophilic surface: 98.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00703500
CHEMBRIDGE-ZINC02178083