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


CHEMBRIDGE-ZINC04978691

 MMsINC code: MMs00817376
Type: Neutral
Formula: C14H21NO
SMILES:   OC1CCN(CC1)Cc1ccc(cc1)CC
InChI:   InChI=1/C14H21NO/c1-2-12-3-5-13(6-4-12)11-15-9-7-14(16)8-10-15/h3-6,14,16H,2,7-11H2,1H3

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)=34.5615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.59531  SlogP: 2.47207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805671  Sterimol/B1: 3.38595  Sterimol/B2: 3.41633  Sterimol/B3: 3.86363
  Sterimol/B4: 4.04469  Sterimol/L: 14.9492 
 
 Surface and Volume Properties
  Accessible surface: 468.289  Positive charged surface: 349.382  Negative charged surface: 118.907  Volume: 240.125
  Hydrophobic surface: 389.275  Hydrophilic surface: 79.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00817377
CHEMBRIDGE-ZINC04978691