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


IBS-ZINC05516493

 MMsINC code: MMs01954652
Type: Neutral
Formula: C24H26N4
SMILES:   n12nc(C)c(c1N=C(C=C2Nc1ccc(cc1)CCCC)C)-c1ccccc1
InChI:   InChI=1/C24H26N4/c1-4-5-9-19-12-14-21(15-13-19)26-22-16-17(2)25-24-23(18(3)27-28(22)24)20-10-7-6-8-11-20/h6-8,10-16,26H,4-5,9H2,1-3H3

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)=124.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.5 g/mol  logS: -7.61551  SlogP: 6.21759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102744  Sterimol/B1: 2.81203  Sterimol/B2: 3.95662  Sterimol/B3: 6.1584
  Sterimol/B4: 6.97676  Sterimol/L: 19.2286 
 
 Surface and Volume Properties
  Accessible surface: 703.651  Positive charged surface: 456.05  Negative charged surface: 247.601  Volume: 387.5
  Hydrophobic surface: 640.88  Hydrophilic surface: 62.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.