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


CHEMBLOCK-ZINC04697972

 MMsINC code: MMs00570485
Type: Neutral
Formula: C24H28N2O4
SMILES:   O=C1NC(=O)N(COCCOCc2cc(cc(c2)C)C)C(C)=C1Cc1ccccc1
InChI:   InChI=1/C24H28N2O4/c1-17-11-18(2)13-21(12-17)15-29-9-10-30-16-26-19(3)22(23(27)25-24(26)28)14-20-7-5-4-6-8-20/h4-8,11-13H,9-10,14-16H2,1-3H3,(H,25,27,28)

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)=60.4589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -5.1587  SlogP: 4.12901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17223  Sterimol/B1: 2.2121  Sterimol/B2: 2.4419  Sterimol/B3: 6.85373
  Sterimol/B4: 9.19353  Sterimol/L: 16.3424 
 
 Surface and Volume Properties
  Accessible surface: 723.229  Positive charged surface: 474.539  Negative charged surface: 248.69  Volume: 406.375
  Hydrophobic surface: 602.249  Hydrophilic surface: 120.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.