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


IBS-ZINC02348458

 MMsINC code: MMs01839589
Type: Neutral
Formula: C18H22N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)C(CC(C)C)C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C18H22N4O4/c1-11(2)10-15(17(24)21-9-5-8-14(21)18(25)26)22-16(23)12-6-3-4-7-13(12)19-20-22/h3-4,6-7,11,14-15H,5,8-10H2,1-2H3,(H,25,26)/t14-,15+/m1/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)=108.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.398 g/mol  logS: -3.92894  SlogP: 2.6314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983481  Sterimol/B1: 3.73948  Sterimol/B2: 3.93522  Sterimol/B3: 3.96448
  Sterimol/B4: 8.49873  Sterimol/L: 15.4568 
 
 Surface and Volume Properties
  Accessible surface: 584.838  Positive charged surface: 354.904  Negative charged surface: 229.935  Volume: 330.125
  Hydrophobic surface: 427.63  Hydrophilic surface: 157.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01839590
IBS-ZINC02348458