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


ASINEX-ZINC04968192

 MMsINC code: MMs00417052
Type: Neutral
Formula: C26H27N5O
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)CN1CCC(n2nnc3c2cccc3)CC1
InChI:   InChI=1/C26H27N5O/c32-25(27-26(20-9-3-1-4-10-20)21-11-5-2-6-12-21)19-30-17-15-22(16-18-30)31-24-14-8-7-13-23(24)28-29-31/h1-14,22,26H,15-19H2,(H,27,32)

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)=100.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.536 g/mol  logS: -5.20931  SlogP: 4.165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634763  Sterimol/B1: 2.52264  Sterimol/B2: 3.49258  Sterimol/B3: 4.71276
  Sterimol/B4: 8.6353  Sterimol/L: 21.3142 
 
 Surface and Volume Properties
  Accessible surface: 736.332  Positive charged surface: 435.71  Negative charged surface: 300.623  Volume: 425.875
  Hydrophobic surface: 655.348  Hydrophilic surface: 80.984
 
 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


MMs00417053
ASINEX-ZINC04968192