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


CHEMDIV-ZINC06901330

 MMsINC code: MMs01059234
Type: Neutral
Formula: C28H28N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNCCc1ccccc1)Cc1ccc(cc1)C=C
InChI:   InChI=1/C28H28N2O2/c1-3-21-10-12-23(13-11-21)19-30-26-17-20(2)9-14-24(26)25(27(30)28(31)32)18-29-16-15-22-7-5-4-6-8-22/h3-14,17,29H,1,15-16,18-19H2,2H3,(H,31,32)

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)=92.9121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.59949  SlogP: 6.20429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532245  Sterimol/B1: 2.38995  Sterimol/B2: 3.84391  Sterimol/B3: 4.3773
  Sterimol/B4: 10.2826  Sterimol/L: 21.3147 
 
 Surface and Volume Properties
  Accessible surface: 750.431  Positive charged surface: 443.295  Negative charged surface: 303.21  Volume: 439.875
  Hydrophobic surface: 615.883  Hydrophilic surface: 134.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.