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


PUBCHEM-ZINC00277008

 MMsINC code: MMs02649062
Type: Neutral
Formula: C17H26N2O
SMILES:   O(C)c1cc(N2CCN(CC2)C2CC(CC2)C)ccc1
InChI:   InChI=1/C17H26N2O/c1-14-6-7-16(12-14)19-10-8-18(9-11-19)15-4-3-5-17(13-15)20-2/h3-5,13-14,16H,6-12H2,1-2H3/t14-,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)=137.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.408 g/mol  logS: -2.88054  SlogP: 3.0058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369519  Sterimol/B1: 2.77014  Sterimol/B2: 3.42438  Sterimol/B3: 4.02868
  Sterimol/B4: 4.94491  Sterimol/L: 17.7075 
 
 Surface and Volume Properties
  Accessible surface: 542.648  Positive charged surface: 436.723  Negative charged surface: 105.925  Volume: 293.625
  Hydrophobic surface: 497.774  Hydrophilic surface: 44.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02649063
PUBCHEM-ZINC00277008