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


IBS-ZINC05345469

 MMsINC code: MMs01941247
Type: Neutral
Formula: C24H26N6O
SMILES:   O(C)c1ccccc1-c1c2n(nc1)C(N1CCN(CC1)c1nc(ccc1)C)=CC(=N2)C
InChI:   InChI=1/C24H26N6O/c1-17-7-6-10-22(26-17)28-11-13-29(14-12-28)23-15-18(2)27-24-20(16-25-30(23)24)19-8-4-5-9-21(19)31-3/h4-10,15-16H,11-14H2,1-3H3

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)=220.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.513 g/mol  logS: -4.87711  SlogP: 3.98872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532167  Sterimol/B1: 2.27542  Sterimol/B2: 3.45275  Sterimol/B3: 4.63294
  Sterimol/B4: 8.48305  Sterimol/L: 19.6318 
 
 Surface and Volume Properties
  Accessible surface: 722.506  Positive charged surface: 526.469  Negative charged surface: 196.037  Volume: 406.25
  Hydrophobic surface: 670.131  Hydrophilic surface: 52.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.