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


ASINEX-ZINC01361629

 MMsINC code: MMs00246649
Type: Neutral
Formula: C24H27N5O2
SMILES:   O=C(N1CCCCC1)Cn1nc(nc1-c1ccccc1)-c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C24H27N5O2/c1-2-21(30)25-20-13-11-18(12-14-20)23-26-24(19-9-5-3-6-10-19)29(27-23)17-22(31)28-15-7-4-8-16-28/h3,5-6,9-14H,2,4,7-8,15-17H2,1H3,(H,25,30)

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)=100.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -6.48066  SlogP: 4.2395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328609  Sterimol/B1: 2.84964  Sterimol/B2: 4.05605  Sterimol/B3: 4.58469
  Sterimol/B4: 9.73934  Sterimol/L: 20.1035 
 
 Surface and Volume Properties
  Accessible surface: 735.151  Positive charged surface: 489.426  Negative charged surface: 245.724  Volume: 409.75
  Hydrophobic surface: 623.716  Hydrophilic surface: 111.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.