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


IBS-ZINC05100674

 MMsINC code: MMs01922670
Type: Neutral
Formula: C24H25N5O2
SMILES:   O=C(C)c1ccc(-n2c3nc4c(nc3c(C(=O)NCCC(C)C)c2N)cccc4)cc1
InChI:   InChI=1/C24H25N5O2/c1-14(2)12-13-26-24(31)20-21-23(28-19-7-5-4-6-18(19)27-21)29(22(20)25)17-10-8-16(9-11-17)15(3)30/h4-11,14H,12-13,25H2,1-3H3,(H,26,31)

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)=144.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -6.42023  SlogP: 4.1344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465393  Sterimol/B1: 3.29419  Sterimol/B2: 3.48854  Sterimol/B3: 4.28429
  Sterimol/B4: 10.7476  Sterimol/L: 19.8967 
 
 Surface and Volume Properties
  Accessible surface: 739.478  Positive charged surface: 453.632  Negative charged surface: 285.846  Volume: 405.25
  Hydrophobic surface: 529.078  Hydrophilic surface: 210.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.