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


IBS-ZINC02411977

 MMsINC code: MMs01855520
Type: Neutral
Formula: C22H28N4O
SMILES:   O(CC)c1cc2c3ncnc(N4CC5(CC(CC4C5)(C)C)C)c3[nH]c2cc1
InChI:   InChI=1/C22H28N4O/c1-5-27-15-6-7-17-16(8-15)18-19(25-17)20(24-13-23-18)26-12-22(4)10-14(26)9-21(2,3)11-22/h6-8,13-14,25H,5,9-12H2,1-4H3/t14-,22-/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)=125.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.493 g/mol  logS: -5.42268  SlogP: 4.9148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918313  Sterimol/B1: 4.26547  Sterimol/B2: 4.3222  Sterimol/B3: 4.514
  Sterimol/B4: 4.77423  Sterimol/L: 18.5379 
 
 Surface and Volume Properties
  Accessible surface: 618.479  Positive charged surface: 444.358  Negative charged surface: 168.79  Volume: 365.625
  Hydrophobic surface: 471.953  Hydrophilic surface: 146.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.