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


IBS-ZINC05030759

 MMsINC code: MMs01915964
Type: Neutral
Formula: C23H24N6O2
SMILES:   O(C)c1ccccc1\C=N\n1c2nc3c(nc2c(C(=O)NCCCC)c1N)cccc3
InChI:   InChI=1/C23H24N6O2/c1-3-4-13-25-23(30)19-20-22(28-17-11-7-6-10-16(17)27-20)29(21(19)24)26-14-15-9-5-8-12-18(15)31-2/h5-12,14H,3-4,13,24H2,1-2H3,(H,25,30)/b26-14+

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)=143.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.485 g/mol  logS: -5.8264  SlogP: 3.5874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940759  Sterimol/B1: 2.33392  Sterimol/B2: 3.57541  Sterimol/B3: 5.97112
  Sterimol/B4: 10.8697  Sterimol/L: 19.2218 
 
 Surface and Volume Properties
  Accessible surface: 747.107  Positive charged surface: 508.914  Negative charged surface: 238.192  Volume: 404.625
  Hydrophobic surface: 583.375  Hydrophilic surface: 163.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.