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


ASINEX-ZINC00221443

 MMsINC code: MMs00093859
Type: Neutral
Formula: C15H23NO
SMILES:   O1CCCC1CNC(CCc1ccccc1)C
InChI:   InChI=1/C15H23NO/c1-13(16-12-15-8-5-11-17-15)9-10-14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3/t13-,15-/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)=46.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.41085  SlogP: 2.77627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072346  Sterimol/B1: 2.31856  Sterimol/B2: 2.50594  Sterimol/B3: 4.6746
  Sterimol/B4: 6.94833  Sterimol/L: 16.0422 
 
 Surface and Volume Properties
  Accessible surface: 515.443  Positive charged surface: 372.768  Negative charged surface: 142.675  Volume: 261.625
  Hydrophobic surface: 476.981  Hydrophilic surface: 38.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00093860
ASINEX-ZINC00221443