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


PUBCHEM-ZINC05139112

 MMsINC code: MMs03211114
Type: Neutral
Formula: C17H23NO
SMILES:   Oc1c2ncccc2ccc1CC(CCCC)CC
InChI:   InChI=1/C17H23NO/c1-3-5-7-13(4-2)12-15-10-9-14-8-6-11-18-16(14)17(15)19/h6,8-11,13,19H,3-5,7,12H2,1-2H3/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)=65.5807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.377 g/mol  logS: -5.37848  SlogP: 4.69927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845731  Sterimol/B1: 2.20949  Sterimol/B2: 3.41254  Sterimol/B3: 3.88842
  Sterimol/B4: 7.57389  Sterimol/L: 15.8958 
 
 Surface and Volume Properties
  Accessible surface: 525.438  Positive charged surface: 374.415  Negative charged surface: 145.631  Volume: 280.25
  Hydrophobic surface: 427.594  Hydrophilic surface: 97.844
 
 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: no related molecules available.