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


ASINEX-ZINC00269132

 MMsINC code: MMs00104034
Type: Neutral
Formula: C21H23N3O2
SMILES:   O1CCCC1CNc1nc(nc2c1cccc2)Cc1ccc(OC)cc1
InChI:   InChI=1/C21H23N3O2/c1-25-16-10-8-15(9-11-16)13-20-23-19-7-3-2-6-18(19)21(24-20)22-14-17-5-4-12-26-17/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,22,23,24)/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)=88.0448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.62229  SlogP: 3.82007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115406  Sterimol/B1: 2.31681  Sterimol/B2: 2.78411  Sterimol/B3: 6.11895
  Sterimol/B4: 9.94898  Sterimol/L: 16.0513 
 
 Surface and Volume Properties
  Accessible surface: 654.057  Positive charged surface: 467.774  Negative charged surface: 180.444  Volume: 349.125
  Hydrophobic surface: 595.857  Hydrophilic surface: 58.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.