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


NIH-ZINC00182848

 MMsINC code: MMs02520300
Type: Neutral
Formula: C16H21N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)C1CCCC1)(C)C
InChI:   InChI=1/C16H21N3O2/c1-16(2)7-12-11(13(20)8-16)9-17-15(18-12)19-14(21)10-5-3-4-6-10/h9-10H,3-8H2,1-2H3,(H,17,18,19,21)

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)=39.7904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -4.1867  SlogP: 2.76037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437036  Sterimol/B1: 2.32612  Sterimol/B2: 3.28707  Sterimol/B3: 3.80358
  Sterimol/B4: 6.05833  Sterimol/L: 16.6769 
 
 Surface and Volume Properties
  Accessible surface: 530.15  Positive charged surface: 384.723  Negative charged surface: 145.427  Volume: 282.375
  Hydrophobic surface: 388.799  Hydrophilic surface: 141.351
 
 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.