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


PUBCHEM-ZINC05769060

 MMsINC code: MMs03381114
Type: Neutral
Formula: C21H24N4O
SMILES:   O1CCN(CC1)CCc1nc(NCc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C21H24N4O/c1-2-6-17(7-3-1)16-22-21-18-8-4-5-9-19(18)23-20(24-21)10-11-25-12-14-26-15-13-25/h1-9H,10-16H2,(H,22,23,24)

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)=77.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -4.06626  SlogP: 3.38297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615354  Sterimol/B1: 2.097  Sterimol/B2: 3.54199  Sterimol/B3: 3.82387
  Sterimol/B4: 10.357  Sterimol/L: 17.5849 
 
 Surface and Volume Properties
  Accessible surface: 657.749  Positive charged surface: 459.93  Negative charged surface: 192.694  Volume: 351.125
  Hydrophobic surface: 599.069  Hydrophilic surface: 58.68
 
 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


MMs03381115
PUBCHEM-ZINC05769060