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


PUBCHEM-ZINC06267258

 MMsINC code: MMs03648382
Type: Neutral
Formula: C22H20N4O3
SMILES:   o1cccc1-c1nc(n(n1)C(=O)C(Oc1ccccc1)C)NCc1ccccc1
InChI:   InChI=1/C22H20N4O3/c1-16(29-18-11-6-3-7-12-18)21(27)26-22(23-15-17-9-4-2-5-10-17)24-20(25-26)19-13-8-14-28-19/h2-14,16H,15H2,1H3,(H,23,24,25)/t16-/m1/s1

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)=103.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -6.85584  SlogP: 4.5243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678031  Sterimol/B1: 2.17277  Sterimol/B2: 5.5906  Sterimol/B3: 5.7916
  Sterimol/B4: 8.99715  Sterimol/L: 17.2625 
 
 Surface and Volume Properties
  Accessible surface: 700.76  Positive charged surface: 393.298  Negative charged surface: 307.463  Volume: 371.75
  Hydrophobic surface: 589.973  Hydrophilic surface: 110.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.