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


ASINEX-ZINC04847656

 MMsINC code: MMs00377693
Type: Tautomer
Formula: C16H23N5
SMILES:   n1nnn(CCc2ccccc2)c1CN1CCC(CC1)C
InChI:   InChI=1/C16H23N5/c1-14-7-10-20(11-8-14)13-16-17-18-19-21(16)12-9-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3

Download   format file 
Drug Similarity  |  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)=37.5308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.395 g/mol  logS: -2.03148  SlogP: 2.68047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899425  Sterimol/B1: 2.37433  Sterimol/B2: 2.74544  Sterimol/B3: 4.65233
  Sterimol/B4: 7.9224  Sterimol/L: 15.2879 
 
 Surface and Volume Properties
  Accessible surface: 546.131  Positive charged surface: 349.327  Negative charged surface: 162.639  Volume: 294.25
  Hydrophobic surface: 479.823  Hydrophilic surface: 66.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs00377692
ASINEX-ZINC04847656