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


IBS-ZINC06671898

 MMsINC code: MMs01965937
Type: Neutral
Formula: C21H27N5O2
SMILES:   O1CCN(CC1)CCn1c2ncnc(Nc3cc(OC)ccc3)c2c(C)c1C
InChI:   InChI=1/C21H27N5O2/c1-15-16(2)26(8-7-25-9-11-28-12-10-25)21-19(15)20(22-14-23-21)24-17-5-4-6-18(13-17)27-3/h4-6,13-14H,7-12H2,1-3H3,(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)=107.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -4.3539  SlogP: 3.39894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400185  Sterimol/B1: 2.19269  Sterimol/B2: 2.99387  Sterimol/B3: 3.59219
  Sterimol/B4: 8.15787  Sterimol/L: 19.3538 
 
 Surface and Volume Properties
  Accessible surface: 666.825  Positive charged surface: 520.142  Negative charged surface: 141.382  Volume: 376.375
  Hydrophobic surface: 583.89  Hydrophilic surface: 82.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01965938
IBS-ZINC06671898