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


IBS-ZINC05207214

 MMsINC code: MMs01930371
Type: Neutral
Formula: C17H24N4O2
SMILES:   O(CCN1CCn2c(nc3cc(NC(=O)CCC)ccc23)C1)C
InChI:   InChI=1/C17H24N4O2/c1-3-4-17(22)18-13-5-6-15-14(11-13)19-16-12-20(9-10-23-2)7-8-21(15)16/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,18,22)

Download   format file 
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)=70.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -2.61978  SlogP: 2.7697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362607  Sterimol/B1: 3.36318  Sterimol/B2: 3.51324  Sterimol/B3: 4.08525
  Sterimol/B4: 6.58139  Sterimol/L: 18.2734 
 
 Surface and Volume Properties
  Accessible surface: 612.833  Positive charged surface: 486.529  Negative charged surface: 126.304  Volume: 316.125
  Hydrophobic surface: 507.242  Hydrophilic surface: 105.591
 
 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


MMs01930372
IBS-ZINC05207214