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


CHEMDIV-ZINC06732824

 MMsINC code: MMs01004331
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(CC(O)CNCCc1ccccc1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C24H30N2O4/c1-4-29-24(28)23-17(2)26(3)22-11-10-20(14-21(22)23)30-16-19(27)15-25-13-12-18-8-6-5-7-9-18/h5-11,14,19,25,27H,4,12-13,15-16H2,1-3H3/t19-/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)=97.5074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -4.03527  SlogP: 3.59459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022466  Sterimol/B1: 2.41533  Sterimol/B2: 2.81764  Sterimol/B3: 4.59686
  Sterimol/B4: 9.94413  Sterimol/L: 22.5387 
 
 Surface and Volume Properties
  Accessible surface: 782.606  Positive charged surface: 521.878  Negative charged surface: 255.028  Volume: 417.125
  Hydrophobic surface: 659.133  Hydrophilic surface: 123.473
 
 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


MMs01004332
CHEMDIV-ZINC06732824