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


PUBCHEM-ZINC03360656

 MMsINC code: MMs03012381
Type: Neutral
Formula: C17H22N2O2
SMILES:   O(CC(O)CNCc1cccnc1)c1cc(ccc1)CC
InChI:   InChI=1/C17H22N2O2/c1-2-14-5-3-7-17(9-14)21-13-16(20)12-19-11-15-6-4-8-18-10-15/h3-10,16,19-20H,2,11-13H2,1H3/t16-/m0/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)=72.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -2.49856  SlogP: 2.43987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334562  Sterimol/B1: 2.11305  Sterimol/B2: 2.963  Sterimol/B3: 4.15283
  Sterimol/B4: 6.19663  Sterimol/L: 19.6297 
 
 Surface and Volume Properties
  Accessible surface: 593.932  Positive charged surface: 421.091  Negative charged surface: 172.841  Volume: 294.625
  Hydrophobic surface: 485.341  Hydrophilic surface: 108.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03012382
PUBCHEM-ZINC03360656