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


ASINEX-ZINC04966110

 MMsINC code: MMs00414977
Type: Neutral
Formula: C22H30N4O
SMILES:   O=C(Nc1ccc(cc1)C(CC)C)C1CCN(CC1)c1nc(cc(n1)C)C
InChI:   InChI=1/C22H30N4O/c1-5-15(2)18-6-8-20(9-7-18)25-21(27)19-10-12-26(13-11-19)22-23-16(3)14-17(4)24-22/h6-9,14-15,19H,5,10-13H2,1-4H3,(H,25,27)/t15-/m1/s1

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)=88.8244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.509 g/mol  logS: -5.76854  SlogP: 4.46204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271405  Sterimol/B1: 3.23938  Sterimol/B2: 3.88198  Sterimol/B3: 4.47613
  Sterimol/B4: 5.54827  Sterimol/L: 21.3231 
 
 Surface and Volume Properties
  Accessible surface: 700.117  Positive charged surface: 502.949  Negative charged surface: 197.168  Volume: 380.5
  Hydrophobic surface: 597.056  Hydrophilic surface: 103.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.