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


CHEMDIV-ZINC03044987

 MMsINC code: MMs00907459
Type: Neutral
Formula: C28H28N2O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C28H28N2O2/c1-3-32-23-17-15-22(16-18-23)27-19-25(24-11-7-8-12-26(24)30-27)28(31)29-20(2)13-14-21-9-5-4-6-10-21/h4-12,15-20H,3,13-14H2,1-2H3,(H,29,31)/t20-/m0/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)=111.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -7.25067  SlogP: 6.05157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067874  Sterimol/B1: 2.58022  Sterimol/B2: 3.75225  Sterimol/B3: 4.18383
  Sterimol/B4: 13.746  Sterimol/L: 16.5486 
 
 Surface and Volume Properties
  Accessible surface: 766.939  Positive charged surface: 452.399  Negative charged surface: 303.161  Volume: 435.125
  Hydrophobic surface: 673.741  Hydrophilic surface: 93.198
 
 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.