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


NCID-ZINC01690701

 MMsINC code: MMs02322936
Type: Neutral
Formula: C28H32N6O2
SMILES:   O=C(Nc1cc(C)c(cc1)/C(=N\C)/NC)c1ccc(cc1)C(=O)Nc1cc(C)c(cc1)/
C(=N\C)/NC
InChI:   InChI=1/C28H32N6O2/c1-17-15-21(11-13-23(17)25(29-3)30-4)33-27(35)19-7-9-20(10-8-19)28(36)34-22-12-14-24(18(2)16-22)26(31-5)32-6/h7-16H,1-6H3,(H,29,30)(H,31,32)(H,33,35)(H,34,36)

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)=286.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.604 g/mol  logS: -6.7545  SlogP: 3.99964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132122  Sterimol/B1: 2.24487  Sterimol/B2: 2.57088  Sterimol/B3: 4.27416
  Sterimol/B4: 6.72288  Sterimol/L: 26.6467 
 
 Surface and Volume Properties
  Accessible surface: 829.743  Positive charged surface: 583.662  Negative charged surface: 246.081  Volume: 480.375
  Hydrophobic surface: 704.444  Hydrophilic surface: 125.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.