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


ASINEX-ZINC04988724

 MMsINC code: MMs00424540
Type: Neutral
Formula: C21H24N4O
SMILES:   O=C1CC(Cc2nc(ncc12)N1CCN(CC1)C)\C=C\c1ccccc1
InChI:   InChI=1/C21H24N4O/c1-24-9-11-25(12-10-24)21-22-15-18-19(23-21)13-17(14-20(18)26)8-7-16-5-3-2-4-6-16/h2-8,15,17H,9-14H2,1H3/b8-7+/t17-/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)=112.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -4.04434  SlogP: 2.68687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391724  Sterimol/B1: 2.24158  Sterimol/B2: 3.5519  Sterimol/B3: 3.98521
  Sterimol/B4: 7.85477  Sterimol/L: 20.2873 
 
 Surface and Volume Properties
  Accessible surface: 639.081  Positive charged surface: 481.612  Negative charged surface: 157.469  Volume: 349.375
  Hydrophobic surface: 564.075  Hydrophilic surface: 75.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00424541
ASINEX-ZINC04988724