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


CHEMDIV-ZINC02249812

 MMsINC code: MMs00872443
Type: Neutral
Formula: C28H31NO2
SMILES:   Oc1c(cccc1C)C(CC(=O)NCC1(CCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H31NO2/c1-21-11-10-16-24(27(21)31)25(22-12-4-2-5-13-22)19-26(30)29-20-28(17-8-9-18-28)23-14-6-3-7-15-23/h2-7,10-16,25,31H,8-9,17-20H2,1H3,(H,29,30)/t25-/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)=128.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.561 g/mol  logS: -6.07669  SlogP: 5.85082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987452  Sterimol/B1: 3.4146  Sterimol/B2: 3.96025  Sterimol/B3: 5.39275
  Sterimol/B4: 9.58515  Sterimol/L: 16.9444 
 
 Surface and Volume Properties
  Accessible surface: 723.207  Positive charged surface: 460.274  Negative charged surface: 262.933  Volume: 428.75
  Hydrophobic surface: 670.356  Hydrophilic surface: 52.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.