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


IBS-ZINC02223626

 MMsINC code: MMs01807843
Type: Neutral
Formula: C22H25N3O2
SMILES:   O1CCCC1CNc1nc(nc2c1cccc2)-c1ccc(OC(C)C)cc1
InChI:   InChI=1/C22H25N3O2/c1-15(2)27-17-11-9-16(10-12-17)21-24-20-8-4-3-7-19(20)22(25-21)23-14-18-6-5-13-26-18/h3-4,7-12,15,18H,5-6,13-14H2,1-2H3,(H,23,24,25)/t18-/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)=90.4908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -6.32762  SlogP: 4.6749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030333  Sterimol/B1: 2.4159  Sterimol/B2: 4.06414  Sterimol/B3: 5.69596
  Sterimol/B4: 8.79129  Sterimol/L: 17.0118 
 
 Surface and Volume Properties
  Accessible surface: 682.563  Positive charged surface: 455.996  Negative charged surface: 214.088  Volume: 367.25
  Hydrophobic surface: 582.787  Hydrophilic surface: 99.776
 
 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.