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


IBS-ZINC05191830

 MMsINC code: MMs01928600
Type: Neutral
Formula: C24H24N4O3
SMILES:   O1CCCC1COC(=O)c1c2nc3c(nc2n(CCc2ccccc2)c1N)cccc3
InChI:   InChI=1/C24H24N4O3/c25-22-20(24(29)31-15-17-9-6-14-30-17)21-23(27-19-11-5-4-10-18(19)26-21)28(22)13-12-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15,25H2/t17-/m0/s1

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)=116.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.48467  SlogP: 4.01157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598468  Sterimol/B1: 3.16139  Sterimol/B2: 3.59716  Sterimol/B3: 4.83478
  Sterimol/B4: 12.1263  Sterimol/L: 18.3956 
 
 Surface and Volume Properties
  Accessible surface: 732.841  Positive charged surface: 468.359  Negative charged surface: 264.481  Volume: 399
  Hydrophobic surface: 607.989  Hydrophilic surface: 124.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.