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


CHEMBRIDGE-ZINC03995995

 MMsINC code: MMs00758100
Type: Neutral
Formula: C16H23NO
SMILES:   OC12C(CCCC1)C(NCC2)c1ccc(cc1)C
InChI:   InChI=1/C16H23NO/c1-12-5-7-13(8-6-12)15-14-4-2-3-9-16(14,18)10-11-17-15/h5-8,14-15,17-18H,2-4,9-11H2,1H3/t14-,15-,16+/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)=42.2585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -3.09307  SlogP: 3.04622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12559  Sterimol/B1: 3.1547  Sterimol/B2: 4.02302  Sterimol/B3: 4.5101
  Sterimol/B4: 5.63593  Sterimol/L: 13.3378 
 
 Surface and Volume Properties
  Accessible surface: 473.959  Positive charged surface: 353.281  Negative charged surface: 120.678  Volume: 263.375
  Hydrophobic surface: 426.658  Hydrophilic surface: 47.301
 
 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


MMs00758101
CHEMBRIDGE-ZINC03995995