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


IFLAB-ZINC04163334

 MMsINC code: MMs02023389
Type: Neutral
Formula: C19H26N4O2
SMILES:   O=C(C(=O)NCCCN1CCN(CC1)CC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H26N4O2/c1-2-22-10-12-23(13-11-22)9-5-8-20-19(25)18(24)16-14-21-17-7-4-3-6-15(16)17/h3-4,6-7,14,21H,2,5,8-13H2,1H3,(H,20,25)

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)=87.5619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -2.62586  SlogP: 1.4944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172935  Sterimol/B1: 2.39704  Sterimol/B2: 2.9489  Sterimol/B3: 4.29791
  Sterimol/B4: 5.73239  Sterimol/L: 21.6906 
 
 Surface and Volume Properties
  Accessible surface: 644.359  Positive charged surface: 465.385  Negative charged surface: 173.518  Volume: 344.75
  Hydrophobic surface: 497.391  Hydrophilic surface: 146.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02023390
IFLAB-ZINC04163334