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


PUBCHEM-ZINC02132386

 MMsINC code: MMs02874446
Type: Neutral
Formula: C16H23NO
SMILES:   O(C)c1ccc(cc1)CNCCC=1CCCCC=1
InChI:   InChI=1/C16H23NO/c1-18-16-9-7-15(8-10-16)13-17-12-11-14-5-3-2-4-6-14/h5,7-10,17H,2-4,6,11-13H2,1H3

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)=41.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -3.14311  SlogP: 3.9417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345768  Sterimol/B1: 2.40036  Sterimol/B2: 2.90185  Sterimol/B3: 3.86389
  Sterimol/B4: 4.7973  Sterimol/L: 18.4393 
 
 Surface and Volume Properties
  Accessible surface: 537.345  Positive charged surface: 410.13  Negative charged surface: 127.214  Volume: 271.375
  Hydrophobic surface: 493.964  Hydrophilic surface: 43.381
 
 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


MMs02874447
PUBCHEM-ZINC02132386