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


PEAKDALE-ZINC01736555

 MMsINC code: MMs02614147
Type: Neutral
Formula: C17H22N4O
SMILES:   O1CCN(CC1)CCCNc1ncc(cn1)-c1ccccc1
InChI:   InChI=1/C17H22N4O/c1-2-5-15(6-3-1)16-13-19-17(20-14-16)18-7-4-8-21-9-11-22-12-10-21/h1-3,5-6,13-14H,4,7-12H2,(H,18,19,20)

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)=58.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.39 g/mol  logS: -3.50346  SlogP: 2.2778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156655  Sterimol/B1: 3.09838  Sterimol/B2: 3.14543  Sterimol/B3: 3.52502
  Sterimol/B4: 4.35382  Sterimol/L: 20.0524 
 
 Surface and Volume Properties
  Accessible surface: 581.423  Positive charged surface: 442.325  Negative charged surface: 128.026  Volume: 303.75
  Hydrophobic surface: 511.748  Hydrophilic surface: 69.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02614148
PEAKDALE-ZINC01736555