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


ASINEX-ZINC04400148

 MMsINC code: MMs00332917
Type: Neutral
Formula: C23H30N6O2
SMILES:   O=C(N1CCN(CC1)c1ncccn1)C1(NC(=O)NCc2ccccc2)CCCCC1
InChI:   InChI=1/C23H30N6O2/c30-20(28-14-16-29(17-15-28)21-24-12-7-13-25-21)23(10-5-2-6-11-23)27-22(31)26-18-19-8-3-1-4-9-19/h1,3-4,7-9,12-13H,2,5-6,10-11,14-18H2,(H2,26,27,31)

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)=115.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.533 g/mol  logS: -4.28514  SlogP: 2.5939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138564  Sterimol/B1: 2.7177  Sterimol/B2: 3.53134  Sterimol/B3: 4.26872
  Sterimol/B4: 11.7201  Sterimol/L: 15.8245 
 
 Surface and Volume Properties
  Accessible surface: 688.284  Positive charged surface: 505.875  Negative charged surface: 182.409  Volume: 411.25
  Hydrophobic surface: 608.217  Hydrophilic surface: 80.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.