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


ENAMINE-ZINC06110661

 MMsINC code: MMs01656427
Type: Neutral
Formula: C16H22N4O3
SMILES:   O1CCCC1CNC(=O)Cn1c2c(nc1NCCO)cccc2
InChI:   InChI=1/C16H22N4O3/c21-8-7-17-16-19-13-5-1-2-6-14(13)20(16)11-15(22)18-10-12-4-3-9-23-12/h1-2,5-6,12,21H,3-4,7-11H2,(H,17,19)(H,18,22)/t12-/m0/s1

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)=50.2467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.377 g/mol  logS: -2.76184  SlogP: 1.0021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552415  Sterimol/B1: 2.79045  Sterimol/B2: 2.91547  Sterimol/B3: 3.88439
  Sterimol/B4: 10.4637  Sterimol/L: 15.7671 
 
 Surface and Volume Properties
  Accessible surface: 609.824  Positive charged surface: 452.749  Negative charged surface: 157.075  Volume: 307.625
  Hydrophobic surface: 470.988  Hydrophilic surface: 138.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.