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


IBS-ZINC02439540

 MMsINC code: MMs01864876
Type: Neutral
Formula: C18H22N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)C(C(CC)C)C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C18H22N4O4/c1-3-11(2)15(17(24)21-10-6-9-14(21)18(25)26)22-16(23)12-7-4-5-8-13(12)19-20-22/h4-5,7-8,11,14-15H,3,6,9-10H2,1-2H3,(H,25,26)/t11-,14+,15-/m0/s1

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)=111.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.398 g/mol  logS: -3.61549  SlogP: 2.6314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195183  Sterimol/B1: 2.35295  Sterimol/B2: 3.19426  Sterimol/B3: 5.25897
  Sterimol/B4: 9.25848  Sterimol/L: 15.1099 
 
 Surface and Volume Properties
  Accessible surface: 579.542  Positive charged surface: 355.601  Negative charged surface: 223.941  Volume: 331.875
  Hydrophobic surface: 426.417  Hydrophilic surface: 153.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01864877
IBS-ZINC02439540