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


PUBCHEM-ZINC06906794

 MMsINC code: MMs03897204
Type: Neutral
Formula: C18H28N4O3
SMILES:   O=C1N(CC(=O)NC2(CCCCC2)C#N)C(=O)NC1(CCC(C)C)C
InChI:   InChI=1/C18H28N4O3/c1-13(2)7-10-17(3)15(24)22(16(25)21-17)11-14(23)20-18(12-19)8-5-4-6-9-18/h13H,4-11H2,1-3H3,(H,20,23)(H,21,25)/t17-/m1/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)=41.8351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.447 g/mol  logS: -4.45742  SlogP: 2.07578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473672  Sterimol/B1: 2.2665  Sterimol/B2: 3.80655  Sterimol/B3: 4.78061
  Sterimol/B4: 5.35767  Sterimol/L: 19.0308 
 
 Surface and Volume Properties
  Accessible surface: 625.565  Positive charged surface: 417.136  Negative charged surface: 208.429  Volume: 343.5
  Hydrophobic surface: 397.489  Hydrophilic surface: 228.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.