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


PUBCHEM-ZINC02751562

 MMsINC code: MMs02916740
Type: Neutral
Formula: C15H23N3O2
SMILES:   O=C(Nc1nc(NC(=O)CCCC)ccc1)CCCC
InChI:   InChI=1/C15H23N3O2/c1-3-5-10-14(19)17-12-8-7-9-13(16-12)18-15(20)11-6-4-2/h7-9H,3-6,10-11H2,1-2H3,(H2,16,17,18,19,20)

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)=31.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.368 g/mol  logS: -3.63258  SlogP: 3.339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264499  Sterimol/B1: 2.04156  Sterimol/B2: 2.41954  Sterimol/B3: 2.76538
  Sterimol/B4: 11.2652  Sterimol/L: 13.5405 
 
 Surface and Volume Properties
  Accessible surface: 579.268  Positive charged surface: 438.676  Negative charged surface: 140.592  Volume: 286.125
  Hydrophobic surface: 439.549  Hydrophilic surface: 139.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.