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


CHEMBRIDGE-ZINC04137223

 MMsINC code: MMs00762951
Type: Neutral
Formula: C15H21NO
SMILES:   OC12C(CCCC1)C(NCC2)c1ccccc1
InChI:   InChI=1/C15H21NO/c17-15-9-5-4-8-13(15)14(16-11-10-15)12-6-2-1-3-7-12/h1-3,6-7,13-14,16-17H,4-5,8-11H2/t13-,14+,15+/m1/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)=152.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.339 g/mol  logS: -2.61915  SlogP: 2.7378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293854  Sterimol/B1: 2.70954  Sterimol/B2: 3.23762  Sterimol/B3: 4.86691
  Sterimol/B4: 6.62231  Sterimol/L: 10.9524 
 
 Surface and Volume Properties
  Accessible surface: 416.729  Positive charged surface: 313.278  Negative charged surface: 103.452  Volume: 237.5
  Hydrophobic surface: 372.41  Hydrophilic surface: 44.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00762952
CHEMBRIDGE-ZINC04137223