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


IBS-ZINC02096954

 MMsINC code: MMs01783813
Type: Neutral
Formula: C24H24N4O4
SMILES:   O=C1N(c2ccc(cc2)C(=O)NCCOC)C(=O)N2CCc3c([nH]c4c3cccc4)C12C
InChI:   InChI=1/C24H24N4O4/c1-24-20-18(17-5-3-4-6-19(17)26-20)11-13-27(24)23(31)28(22(24)30)16-9-7-15(8-10-16)21(29)25-12-14-32-2/h3-10,26H,11-14H2,1-2H3,(H,25,29)/t24-/m1/s1

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)=102.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.48 g/mol  logS: -4.76293  SlogP: 3.09567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602969  Sterimol/B1: 1.99257  Sterimol/B2: 4.23297  Sterimol/B3: 6.57493
  Sterimol/B4: 6.79673  Sterimol/L: 19.9958 
 
 Surface and Volume Properties
  Accessible surface: 709.955  Positive charged surface: 469.934  Negative charged surface: 234.604  Volume: 403.375
  Hydrophobic surface: 578.355  Hydrophilic surface: 131.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.