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


ASINEX-ZINC00814152

 MMsINC code: MMs00177429
Type: Neutral
Formula: C25H26N4O3
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1cc(OCC)c(OC)cc1)CCC)-c1ccccc1
InChI:   InChI=1/C25H26N4O3/c1-4-9-19-23-22(16-12-13-20(30-3)21(14-16)31-5-2)18(15-26)24(27)32-25(23)29(28-19)17-10-7-6-8-11-17/h6-8,10-14,22H,4-5,9,27H2,1-3H3/t22-/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)=118.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.508 g/mol  logS: -6.21097  SlogP: 4.45025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20782  Sterimol/B1: 2.36154  Sterimol/B2: 4.42398  Sterimol/B3: 6.58208
  Sterimol/B4: 10.6547  Sterimol/L: 18.1088 
 
 Surface and Volume Properties
  Accessible surface: 730.458  Positive charged surface: 474.09  Negative charged surface: 256.368  Volume: 419.375
  Hydrophobic surface: 542.126  Hydrophilic surface: 188.332
 
 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.