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


IBS-ZINC00060513

 MMsINC code: MMs01729138
Type: Neutral
Formula: C18H17N3O3
SMILES:   O(CC(=O)N\N=C\1/c2c(N(C)C/1=O)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C18H17N3O3/c1-12-6-5-7-13(10-12)24-11-16(22)19-20-17-14-8-3-4-9-15(14)21(2)18(17)23/h3-10H,11H2,1-2H3,(H,19,22)/b20-17+

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)=132.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.352 g/mol  logS: -4.63263  SlogP: 1.87072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00563034  Sterimol/B1: 2.53641  Sterimol/B2: 2.78452  Sterimol/B3: 4.02472
  Sterimol/B4: 5.93924  Sterimol/L: 18.8422 
 
 Surface and Volume Properties
  Accessible surface: 594.335  Positive charged surface: 354.526  Negative charged surface: 239.809  Volume: 308.25
  Hydrophobic surface: 471.238  Hydrophilic surface: 123.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.