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


IFLAB-ZINC04315902

 MMsINC code: MMs02039814
Type: Neutral
Formula: C19H20N4O2
SMILES:   O(C)c1ccccc1-n1nnc(C(=O)Nc2cccc(C)c2C)c1C
InChI:   InChI=1/C19H20N4O2/c1-12-8-7-9-15(13(12)2)20-19(24)18-14(3)23(22-21-18)16-10-5-6-11-17(16)25-4/h5-11H,1-4H3,(H,20,24)

Download   format file 
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)=120.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.18012  SlogP: 3.45346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466248  Sterimol/B1: 2.89844  Sterimol/B2: 4.02903  Sterimol/B3: 4.15173
  Sterimol/B4: 5.0234  Sterimol/L: 18.379 
 
 Surface and Volume Properties
  Accessible surface: 600.72  Positive charged surface: 365.099  Negative charged surface: 235.621  Volume: 327.375
  Hydrophobic surface: 526.354  Hydrophilic surface: 74.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.