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


IFLAB-ZINC04939599

 MMsINC code: MMs02067172
Type: Neutral
Formula: C20H24N4O4
SMILES:   O(CCCNC(CC(=O)Nc1ccc(N=Nc2ccccc2)cc1)C(O)=O)C
InChI:   InChI=1/C20H24N4O4/c1-28-13-5-12-21-18(20(26)27)14-19(25)22-15-8-10-17(11-9-15)24-23-16-6-3-2-4-7-16/h2-4,6-11,18,21H,5,12-14H2,1H3,(H,22,25)(H,26,27)/b24-23-/t18-/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)=138.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.436 g/mol  logS: -3.46888  SlogP: 3.5099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602854  Sterimol/B1: 2.40249  Sterimol/B2: 3.08606  Sterimol/B3: 4.51565
  Sterimol/B4: 10.7052  Sterimol/L: 15.2516 
 
 Surface and Volume Properties
  Accessible surface: 686.006  Positive charged surface: 453.795  Negative charged surface: 232.211  Volume: 365.375
  Hydrophobic surface: 548.011  Hydrophilic surface: 137.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.