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


NCID-ZINC05543558

 MMsINC code: MMs02473029
Type: Neutral
Formula: C14H23N3
SMILES:   N(=NN(C(CC)C)C(CC)C)c1ccccc1
InChI:   InChI=1/C14H23N3/c1-5-12(3)17(13(4)6-2)16-15-14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3/b16-15+/t12-,13-/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)=52.1319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.359 g/mol  logS: -2.93907  SlogP: 4.5843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264681  Sterimol/B1: 2.36844  Sterimol/B2: 2.42609  Sterimol/B3: 5.67521
  Sterimol/B4: 6.93999  Sterimol/L: 12.5063 
 
 Surface and Volume Properties
  Accessible surface: 486.04  Positive charged surface: 311.432  Negative charged surface: 174.609  Volume: 264.5
  Hydrophobic surface: 409.191  Hydrophilic surface: 76.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.