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


CHEMDIV-ZINC04879480

 MMsINC code: MMs00959987
Type: Neutral
Formula: C23H31N5O3
SMILES:   O1CCN(CC1)c1nc2c(cc(NC(=O)CCC(=O)N3CCN(CC3)C)cc2)c(c1)C
InChI:   InChI=1/C23H31N5O3/c1-17-15-21(27-11-13-31-14-12-27)25-20-4-3-18(16-19(17)20)24-22(29)5-6-23(30)28-9-7-26(2)8-10-28/h3-4,15-16H,5-14H2,1-2H3,(H,24,29)

Download   format file 
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)=153.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -3.05673  SlogP: 1.87252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170999  Sterimol/B1: 2.69595  Sterimol/B2: 2.70444  Sterimol/B3: 4.06692
  Sterimol/B4: 7.6702  Sterimol/L: 22.5129 
 
 Surface and Volume Properties
  Accessible surface: 738.602  Positive charged surface: 599.381  Negative charged surface: 134.551  Volume: 413.375
  Hydrophobic surface: 626.152  Hydrophilic surface: 112.45
 
 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


MMs00959988
CHEMDIV-ZINC04879480