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


ENAMINE-ZINC06941145

 MMsINC code: MMs01715050
Type: Neutral
Formula: C16H26N4O
SMILES:   O=C(NCCCN(C)C)c1cccnc1NC1CCCC1
InChI:   InChI=1/C16H26N4O/c1-20(2)12-6-11-18-16(21)14-9-5-10-17-15(14)19-13-7-3-4-8-13/h5,9-10,13H,3-4,6-8,11-12H2,1-2H3,(H,17,19)(H,18,21)

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)=46.2982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.411 g/mol  logS: -1.43617  SlogP: 2.1176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373984  Sterimol/B1: 2.96187  Sterimol/B2: 3.94706  Sterimol/B3: 5.47874
  Sterimol/B4: 5.936  Sterimol/L: 17.2117 
 
 Surface and Volume Properties
  Accessible surface: 596.411  Positive charged surface: 496.745  Negative charged surface: 99.6657  Volume: 307.25
  Hydrophobic surface: 546.52  Hydrophilic surface: 49.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01715051
ENAMINE-ZINC06941145