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


CHEMDIV-ZINC00205546

 MMsINC code: MMs00839539
Type: Neutral
Formula: C17H26N2O
SMILES:   OC(CNC(C)(C)C)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C17H26N2O/c1-12-13(2)19(16-9-7-6-8-15(12)16)11-14(20)10-18-17(3,4)5/h6-9,14,18,20H,10-11H2,1-5H3/t14-/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)=57.6997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.408 g/mol  logS: -2.58868  SlogP: 3.27354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630007  Sterimol/B1: 2.99064  Sterimol/B2: 3.0839  Sterimol/B3: 3.72936
  Sterimol/B4: 7.62872  Sterimol/L: 14.9595 
 
 Surface and Volume Properties
  Accessible surface: 547.094  Positive charged surface: 352.648  Negative charged surface: 188.641  Volume: 300.5
  Hydrophobic surface: 453.719  Hydrophilic surface: 93.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00839540
CHEMDIV-ZINC00205546