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


ASINEX-ZINC01336117

 MMsINC code: MMs00238598
Type: Neutral
Formula: C24H29N7O2
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(c1cccnc1)c1nnnn1C1CCCC1
InChI:   InChI=1/C24H29N7O2/c1-2-6-20(5-1)31-24(26-27-28-31)23(19-4-3-9-25-15-19)30-12-10-29(11-13-30)16-18-7-8-21-22(14-18)33-17-32-21/h3-4,7-9,14-15,20,23H,1-2,5-6,10-13,16-17H2/t23-/m1/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)=124.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.543 g/mol  logS: -2.16815  SlogP: 3.2765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108669  Sterimol/B1: 3.18866  Sterimol/B2: 3.42327  Sterimol/B3: 6.11788
  Sterimol/B4: 9.31548  Sterimol/L: 19.1897 
 
 Surface and Volume Properties
  Accessible surface: 714.51  Positive charged surface: 508.796  Negative charged surface: 173.326  Volume: 428
  Hydrophobic surface: 613.017  Hydrophilic surface: 101.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00238599
ASINEX-ZINC01336117