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


NCID-ZINC01606632

 MMsINC code: MMs02258568
Type: Neutral
Formula: C18H28N4O4
SMILES:   O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NN
InChI:   InChI=1/C18H28N4O4/c1-11(2)14(16(23)20-15(12(3)4)17(24)22-19)21-18(25)26-10-13-8-6-5-7-9-13/h5-9,11-12,14-15H,10,19H2,1-4H3,(H,20,23)(H,21,25)(H,22,24)/t14-,15-/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)=94.8712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.446 g/mol  logS: -3.50039  SlogP: 1.3345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473923  Sterimol/B1: 2.50952  Sterimol/B2: 2.83789  Sterimol/B3: 4.01263
  Sterimol/B4: 8.44794  Sterimol/L: 19.6421 
 
 Surface and Volume Properties
  Accessible surface: 656.148  Positive charged surface: 422.812  Negative charged surface: 233.336  Volume: 355.875
  Hydrophobic surface: 406.406  Hydrophilic surface: 249.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.