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


ASINEX-ZINC04875351

 MMsINC code: MMs00392197
Type: Neutral
Formula: C20H30N6O
SMILES:   O=C(N)C1CCN(CC1)C(CC(C)C)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C20H30N6O/c1-15(2)14-18(25-11-9-17(10-12-25)19(21)27)20-22-23-24-26(20)13-8-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3,(H2,21,27)/t18-/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)=61.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.501 g/mol  logS: -2.90895  SlogP: 2.56217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181432  Sterimol/B1: 3.40618  Sterimol/B2: 4.2537  Sterimol/B3: 6.69361
  Sterimol/B4: 7.00196  Sterimol/L: 16.6198 
 
 Surface and Volume Properties
  Accessible surface: 629.561  Positive charged surface: 392.102  Negative charged surface: 205.088  Volume: 373
  Hydrophobic surface: 463.844  Hydrophilic surface: 165.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00392198
ASINEX-ZINC04875351