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


NCID-ZINC01560000

 MMsINC code: MMs02222516
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(Cc1ccccc1)c1nc(OCc2ccccc2)ncc1C(O)CCC(C)C
InChI:   InChI=1/C24H28N2O3/c1-18(2)13-14-22(27)21-15-25-24(29-17-20-11-7-4-8-12-20)26-23(21)28-16-19-9-5-3-6-10-19/h3-12,15,18,22,27H,13-14,16-17H2,1-2H3/t22-/m0/s1

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)=59.6504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -6.68296  SlogP: 5.7325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822326  Sterimol/B1: 2.58082  Sterimol/B2: 3.86767  Sterimol/B3: 5.8756
  Sterimol/B4: 8.51451  Sterimol/L: 18.9143 
 
 Surface and Volume Properties
  Accessible surface: 736.128  Positive charged surface: 479.461  Negative charged surface: 256.668  Volume: 400.25
  Hydrophobic surface: 614.539  Hydrophilic surface: 121.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.