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


NCID-ZINC01675498

 MMsINC code: MMs02310843
Type: Neutral
Formula: C16H26N2O
SMILES:   OC(CCN(C)C)(C1NCCCC1)c1ccccc1
InChI:   InChI=1/C16H26N2O/c1-18(2)13-11-16(19,14-8-4-3-5-9-14)15-10-6-7-12-17-15/h3-5,8-9,15,17,19H,6-7,10-13H2,1-2H3/t15-,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)=70.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.397 g/mol  logS: -1.77665  SlogP: 2.2795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12177  Sterimol/B1: 2.09105  Sterimol/B2: 3.2749  Sterimol/B3: 3.7346
  Sterimol/B4: 9.37837  Sterimol/L: 13.522 
 
 Surface and Volume Properties
  Accessible surface: 513.916  Positive charged surface: 412.445  Negative charged surface: 101.471  Volume: 283.5
  Hydrophobic surface: 479.06  Hydrophilic surface: 34.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02310844
NCID-ZINC01675498