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


ASINEX-ZINC04847486

 MMsINC code: MMs00377451
Type: Neutral
Formula: C23H34N6O2
SMILES:   O=C1Nc2cc(C)c(cc2C=C1CN(C(CC)c1nnnn1C(CC)(C)C)CCO)C
InChI:   InChI=1/C23H34N6O2/c1-7-20(21-25-26-27-29(21)23(5,6)8-2)28(9-10-30)14-18-13-17-11-15(3)16(4)12-19(17)24-22(18)31/h11-13,20,30H,7-10,14H2,1-6H3,(H,24,31)/t20-/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)=152.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.565 g/mol  logS: -4.02466  SlogP: 3.62314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136593  Sterimol/B1: 2.08598  Sterimol/B2: 4.62826  Sterimol/B3: 7.25911
  Sterimol/B4: 8.88839  Sterimol/L: 14.7899 
 
 Surface and Volume Properties
  Accessible surface: 666.883  Positive charged surface: 429.211  Negative charged surface: 203.107  Volume: 423.125
  Hydrophobic surface: 516.294  Hydrophilic surface: 150.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00377452
ASINEX-ZINC04847486