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


PUBCHEM-ZINC06273315

 MMsINC code: MMs03652110
Type: Neutral
Formula: C22H30N4O2
SMILES:   o1cc(nc1C(N)Cc1c2c([nH]c1)cccc2)C(=O)NC(CCCCCC)C
InChI:   InChI=1/C22H30N4O2/c1-3-4-5-6-9-15(2)25-21(27)20-14-28-22(26-20)18(23)12-16-13-24-19-11-8-7-10-17(16)19/h7-8,10-11,13-15,18,24H,3-6,9,12,23H2,1-2H3,(H,25,27)/t15-,18+/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)=57.0363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -5.03154  SlogP: 4.58257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725646  Sterimol/B1: 2.30714  Sterimol/B2: 3.29187  Sterimol/B3: 5.33622
  Sterimol/B4: 10.404  Sterimol/L: 19.4482 
 
 Surface and Volume Properties
  Accessible surface: 736.752  Positive charged surface: 498.016  Negative charged surface: 235.179  Volume: 394.875
  Hydrophobic surface: 549.282  Hydrophilic surface: 187.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.