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


ASINEX-ZINC04848297

 MMsINC code: MMs00378683
Type: Neutral
Formula: C19H28N4O5
SMILES:   O1CCCC1CN(C(=O)CCC(=O)Nc1ncccc1)CC(=O)NCCOC
InChI:   InChI=1/C19H28N4O5/c1-27-12-10-21-18(25)14-23(13-15-5-4-11-28-15)19(26)8-7-17(24)22-16-6-2-3-9-20-16/h2-3,6,9,15H,4-5,7-8,10-14H2,1H3,(H,21,25)(H,20,22,24)/t15-/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)=78.5606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.456 g/mol  logS: -1.48074  SlogP: 0.5705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384828  Sterimol/B1: 3.40853  Sterimol/B2: 3.45762  Sterimol/B3: 3.84716
  Sterimol/B4: 8.30567  Sterimol/L: 21.549 
 
 Surface and Volume Properties
  Accessible surface: 724.162  Positive charged surface: 576.745  Negative charged surface: 147.417  Volume: 378.875
  Hydrophobic surface: 585.618  Hydrophilic surface: 138.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.