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


PUBCHEM-ZINC02043279

 MMsINC code: MMs02863987
Type: Neutral
Formula: C17H27NO
SMILES:   OC1(CCCC1)C(CN(CC)CC)c1ccccc1
InChI:   InChI=1/C17H27NO/c1-3-18(4-2)14-16(15-10-6-5-7-11-15)17(19)12-8-9-13-17/h5-7,10-11,16,19H,3-4,8-9,12-14H2,1-2H3/t16-/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)=83.9735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -2.60016  SlogP: 3.4171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309112  Sterimol/B1: 2.00839  Sterimol/B2: 2.75055  Sterimol/B3: 6.36373
  Sterimol/B4: 7.35534  Sterimol/L: 12.8401 
 
 Surface and Volume Properties
  Accessible surface: 503.784  Positive charged surface: 361.418  Negative charged surface: 142.366  Volume: 290.5
  Hydrophobic surface: 438.098  Hydrophilic surface: 65.686
 
 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


MMs02863988
PUBCHEM-ZINC02043279