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


PUBCHEM-ZINC05391121

 MMsINC code: MMs03255936
Type: Neutral
Formula: C18H24N6O2
SMILES:   O=C(Nc1ncccc1)NCCCCCCNC(=O)Nc1ncccc1
InChI:   InChI=1/C18H24N6O2/c25-17(23-15-9-3-7-11-19-15)21-13-5-1-2-6-14-22-18(26)24-16-10-4-8-12-20-16/h3-4,7-12H,1-2,5-6,13-14H2,(H2,19,21,23,25)(H2,20,22,24,26)

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)=5.21122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.43 g/mol  logS: -2.17916  SlogP: 2.9802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00454418  Sterimol/B1: 2.097  Sterimol/B2: 2.6944  Sterimol/B3: 3.49319
  Sterimol/B4: 4.72748  Sterimol/L: 25.7058 
 
 Surface and Volume Properties
  Accessible surface: 698.601  Positive charged surface: 515.379  Negative charged surface: 183.223  Volume: 350.5
  Hydrophobic surface: 534.302  Hydrophilic surface: 164.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.