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


ASINEX-ZINC04847523

 MMsINC code: MMs00377491
Type: Neutral
Formula: C21H28N6O2
SMILES:   O=C1Nc2c(C=C1CN(Cc1nnnn1C1CCCCC1)CCO)cc(cc2)C
InChI:   InChI=1/C21H28N6O2/c1-15-7-8-19-16(11-15)12-17(21(29)22-19)13-26(9-10-28)14-20-23-24-25-27(20)18-5-3-2-4-6-18/h7-8,11-12,18,28H,2-6,9-10,13-14H2,1H3,(H,22,29)

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)=90.9067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -3.3095  SlogP: 2.67862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827777  Sterimol/B1: 2.91547  Sterimol/B2: 3.5493  Sterimol/B3: 3.7026
  Sterimol/B4: 9.87005  Sterimol/L: 15.0335 
 
 Surface and Volume Properties
  Accessible surface: 640.626  Positive charged surface: 440.805  Negative charged surface: 166.099  Volume: 382.5
  Hydrophobic surface: 523.778  Hydrophilic surface: 116.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00377492
ASINEX-ZINC04847523