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


AURORAFEINCHEMIE-ZINC06778763

 MMsINC code: MMs00481208
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C1Nc2n(nc(c2C(C1NC(=O)c1ccccc1)c1ccc(cc1)C(C)(C)C)C)C
InChI:   InChI=1/C25H28N4O2/c1-15-19-20(16-11-13-18(14-12-16)25(2,3)4)21(24(31)27-22(19)29(5)28-15)26-23(30)17-9-7-6-8-10-17/h6-14,20-21H,1-5H3,(H,26,30)(H,27,31)/t20-,21+/m1/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)=135.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -6.32805  SlogP: 4.26782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131151  Sterimol/B1: 2.00416  Sterimol/B2: 4.47232  Sterimol/B3: 7.32584
  Sterimol/B4: 7.50246  Sterimol/L: 18.6074 
 
 Surface and Volume Properties
  Accessible surface: 709.527  Positive charged surface: 436.4  Negative charged surface: 273.127  Volume: 415.25
  Hydrophobic surface: 561.016  Hydrophilic surface: 148.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.