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


ASINEX-ZINC04559812

 MMsINC code: MMs00352353
Type: Neutral
Formula: C17H25N3O
SMILES:   O=C(NCCCN(C)C)CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H25N3O/c1-20(2)12-6-11-18-17(21)10-5-7-14-13-19-16-9-4-3-8-15(14)16/h3-4,8-9,13,19H,5-7,10-12H2,1-2H3,(H,18,21)

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)=32.7114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -2.06573  SlogP: 2.55847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303399  Sterimol/B1: 2.63763  Sterimol/B2: 3.4846  Sterimol/B3: 3.80047
  Sterimol/B4: 5.69037  Sterimol/L: 19.77 
 
 Surface and Volume Properties
  Accessible surface: 603.528  Positive charged surface: 460.23  Negative charged surface: 138.12  Volume: 308
  Hydrophobic surface: 505.376  Hydrophilic surface: 98.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00352354
ASINEX-ZINC04559812