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


PUBCHEM-ZINC04239409

 MMsINC code: MMs03106865
Type: Neutral
Formula: C18H20N6O
SMILES:   O=C(N(C)C)c1ccc(cc1)-c1cncnc1NCCc1[nH]cnc1
InChI:   InChI=1/C18H20N6O/c1-24(2)18(25)14-5-3-13(4-6-14)16-10-20-12-23-17(16)21-8-7-15-9-19-11-22-15/h3-6,9-12H,7-8H2,1-2H3,(H,19,22)(H,20,21,23)

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)=88.5343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.399 g/mol  logS: -3.44849  SlogP: 2.22307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412729  Sterimol/B1: 2.39405  Sterimol/B2: 3.36027  Sterimol/B3: 3.75315
  Sterimol/B4: 8.74394  Sterimol/L: 17.846 
 
 Surface and Volume Properties
  Accessible surface: 618.613  Positive charged surface: 495.073  Negative charged surface: 119.446  Volume: 329.75
  Hydrophobic surface: 463.618  Hydrophilic surface: 154.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03106866
PUBCHEM-ZINC04239409