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


ASINEX-ZINC00922408

 MMsINC code: MMs00221865
Type: Neutral
Formula: C24H29N5O2
SMILES:   O=C(NC1CCCCC1)CN(C(=O)Cn1nnc2c1cccc2)CCc1ccccc1
InChI:   InChI=1/C24H29N5O2/c30-23(25-20-11-5-2-6-12-20)17-28(16-15-19-9-3-1-4-10-19)24(31)18-29-22-14-8-7-13-21(22)26-27-29/h1,3-4,7-10,13-14,20H,2,5-6,11-12,15-18H2,(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)=80.4402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.529 g/mol  logS: -4.59033  SlogP: 3.21787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871132  Sterimol/B1: 2.67736  Sterimol/B2: 3.00448  Sterimol/B3: 5.26208
  Sterimol/B4: 13.4124  Sterimol/L: 16.9898 
 
 Surface and Volume Properties
  Accessible surface: 738.371  Positive charged surface: 453.001  Negative charged surface: 285.37  Volume: 418.75
  Hydrophobic surface: 621.736  Hydrophilic surface: 116.635
 
 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.