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


ASINEX-ZINC00301946

 MMsINC code: MMs00114073
Type: Tautomer
Formula: C16H23N5
SMILES:   n12CCN(c1nc1c2cccc1)CCN1CCN(CC1)C
InChI:   InChI=1/C16H23N5/c1-18-6-8-19(9-7-18)10-11-20-12-13-21-15-5-3-2-4-14(15)17-16(20)21/h2-5H,6-13H2,1H3

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)=132.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.395 g/mol  logS: -2.3212  SlogP: 1.3701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106994  Sterimol/B1: 2.73364  Sterimol/B2: 4.03642  Sterimol/B3: 4.91825
  Sterimol/B4: 6.40285  Sterimol/L: 15.3688 
 
 Surface and Volume Properties
  Accessible surface: 547.574  Positive charged surface: 449.291  Negative charged surface: 98.2829  Volume: 293.75
  Hydrophobic surface: 499.184  Hydrophilic surface: 48.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs00114072
ASINEX-ZINC00301946