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


IBS-ZINC05207752

 MMsINC code: MMs01930650
Type: Neutral
Formula: C23H30N6O
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CCN1CCN(CC1)c1ncccc1)CCC
InChI:   InChI=1/C23H30N6O/c1-3-6-23(30)25-18-8-9-20-19(17-18)26-22(27(20)2)10-12-28-13-15-29(16-14-28)21-7-4-5-11-24-21/h4-5,7-9,11,17H,3,6,10,12-16H2,1-2H3,(H,25,30)

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)=129.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -3.31348  SlogP: 3.43077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247999  Sterimol/B1: 2.51351  Sterimol/B2: 3.32691  Sterimol/B3: 3.52436
  Sterimol/B4: 9.09392  Sterimol/L: 23.5262 
 
 Surface and Volume Properties
  Accessible surface: 745.458  Positive charged surface: 573.438  Negative charged surface: 172.021  Volume: 409.375
  Hydrophobic surface: 630.077  Hydrophilic surface: 115.381
 
 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


MMs01930651
IBS-ZINC05207752