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


ASINEX-ZINC00044069

 MMsINC code: MMs00063477
Type: Neutral
Formula: C17H21NO
SMILES:   Oc1ccc2c(cccc2)c1CN1CCCCCC1
InChI:   InChI=1/C17H21NO/c19-17-10-9-14-7-3-4-8-15(14)16(17)13-18-11-5-1-2-6-12-18/h3-4,7-10,19H,1-2,5-6,11-13H2

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)=72.6966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.72818  SlogP: 4.1878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209733  Sterimol/B1: 2.74219  Sterimol/B2: 3.85366  Sterimol/B3: 4.1135
  Sterimol/B4: 7.27877  Sterimol/L: 12.38 
 
 Surface and Volume Properties
  Accessible surface: 481.911  Positive charged surface: 327.519  Negative charged surface: 146.376  Volume: 266.875
  Hydrophobic surface: 437.56  Hydrophilic surface: 44.351
 
 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


MMs00063478
ASINEX-ZINC00044069