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


IBS-ZINC02194717

 MMsINC code: MMs01798477
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C(N1CCN(CC1)CCNC(=O)c1ccncc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H28N4O2/c1-17(2)18-3-5-20(6-4-18)22(28)26-15-13-25(14-16-26)12-11-24-21(27)19-7-9-23-10-8-19/h3-10,17H,11-16H2,1-2H3,(H,24,27)

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)=112.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -3.65844  SlogP: 2.3928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458451  Sterimol/B1: 2.35087  Sterimol/B2: 2.99414  Sterimol/B3: 4.52948
  Sterimol/B4: 8.87041  Sterimol/L: 20.7034 
 
 Surface and Volume Properties
  Accessible surface: 696.685  Positive charged surface: 510.019  Negative charged surface: 186.666  Volume: 382
  Hydrophobic surface: 563.742  Hydrophilic surface: 132.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01798478
IBS-ZINC02194717