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


ASINEX-ZINC04850373

 MMsINC code: MMs00381719
Type: Neutral
Formula: C24H32N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)C(c2ccccc2)c2nnnn2C(CC)(C)C)cc1
InChI:   InChI=1/C24H32N6O/c1-5-24(2,3)30-23(25-26-27-30)22(19-9-7-6-8-10-19)29-17-15-28(16-18-29)20-11-13-21(31-4)14-12-20/h6-14,22H,5,15-18H2,1-4H3/t22-/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)=215.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.561 g/mol  logS: -3.80501  SlogP: 4.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867184  Sterimol/B1: 2.65154  Sterimol/B2: 4.06483  Sterimol/B3: 5.39619
  Sterimol/B4: 8.84298  Sterimol/L: 20.2522 
 
 Surface and Volume Properties
  Accessible surface: 690.085  Positive charged surface: 453.44  Negative charged surface: 202.756  Volume: 423
  Hydrophobic surface: 596.162  Hydrophilic surface: 93.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00381720
ASINEX-ZINC04850373