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


PUBCHEM-ZINC01579291

 MMsINC code: MMs02815178
Type: Neutral
Formula: C23H22N4O3
SMILES:   O=C1Nc2c3c4cc(NC(OC(C)C)=O)ccc4n(c3ccc2-n2c1ccc2)CC
InChI:   InChI=1/C23H22N4O3/c1-4-26-16-8-7-14(24-23(29)30-13(2)3)12-15(16)20-17(26)9-10-18-21(20)25-22(28)19-6-5-11-27(18)19/h5-13H,4H2,1-3H3,(H,24,29)(H,25,28)

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)=58.4272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -5.31451  SlogP: 5.3941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385504  Sterimol/B1: 2.36263  Sterimol/B2: 2.57222  Sterimol/B3: 4.33507
  Sterimol/B4: 11.6696  Sterimol/L: 15.9632 
 
 Surface and Volume Properties
  Accessible surface: 673.576  Positive charged surface: 383.622  Negative charged surface: 278.588  Volume: 379.625
  Hydrophobic surface: 472.802  Hydrophilic surface: 200.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.