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


ASINEX-ZINC04854142

 MMsINC code: MMs00383314
Type: Neutral
Formula: C25H25N3O2
SMILES:   O1c2c(C3N(N=C(C3)c3ccc(OC)cc3)C1c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C25H25N3O2/c1-27(2)19-12-8-18(9-13-19)25-28-23(21-6-4-5-7-24(21)30-25)16-22(26-28)17-10-14-20(29-3)15-11-17/h4-15,23,25H,16H2,1-3H3/t23-,25-/m0/s1

Download   format file 
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)=161.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.18173  SlogP: 5.1945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601198  Sterimol/B1: 3.50545  Sterimol/B2: 3.8002  Sterimol/B3: 3.8874
  Sterimol/B4: 10.6332  Sterimol/L: 16.7176 
 
 Surface and Volume Properties
  Accessible surface: 683.094  Positive charged surface: 482.82  Negative charged surface: 200.274  Volume: 397.875
  Hydrophobic surface: 653.626  Hydrophilic surface: 29.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.