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


CHEMBLOCK-ZINC04761491

 MMsINC code: MMs00577710
Type: Neutral
Formula: C28H35NO2
SMILES:   O(Cc1ccccc1C(=O)NC12CC3CC(C1)CC(C2)C3)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C28H35NO2/c1-18(2)24-9-8-19(3)10-26(24)31-17-23-6-4-5-7-25(23)27(30)29-28-14-20-11-21(15-28)13-22(12-20)16-28/h4-10,18,20-22H,11-17H2,1-3H3,(H,29,30)/t20-,21+,22-,28-

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)=110.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.593 g/mol  logS: -7.8406  SlogP: 6.66242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051454  Sterimol/B1: 2.29411  Sterimol/B2: 3.61091  Sterimol/B3: 3.6437
  Sterimol/B4: 11.5137  Sterimol/L: 17.3093 
 
 Surface and Volume Properties
  Accessible surface: 720.191  Positive charged surface: 498.75  Negative charged surface: 221.442  Volume: 433.875
  Hydrophobic surface: 667.99  Hydrophilic surface: 52.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.