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


IBS-ZINC02242033

 MMsINC code: MMs01813683
Type: Neutral
Formula: C24H26N6O
SMILES:   O=C(N(Cc1n2N=C(c3c(-c2nn1)cccc3)C)c1ccccc1)CN1CCCCC1
InChI:   InChI=1/C24H26N6O/c1-18-20-12-6-7-13-21(20)24-26-25-22(30(24)27-18)16-29(19-10-4-2-5-11-19)23(31)17-28-14-8-3-9-15-28/h2,4-7,10-13H,3,8-9,14-17H2,1H3

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)=121.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.513 g/mol  logS: -5.57871  SlogP: 3.8163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930576  Sterimol/B1: 4.16259  Sterimol/B2: 4.86635  Sterimol/B3: 4.87454
  Sterimol/B4: 7.51717  Sterimol/L: 17.5919 
 
 Surface and Volume Properties
  Accessible surface: 677.264  Positive charged surface: 457.037  Negative charged surface: 220.227  Volume: 406.875
  Hydrophobic surface: 602.489  Hydrophilic surface: 74.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01813684
IBS-ZINC02242033