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


NCID-ZINC01639761

 MMsINC code: MMs02281926
Type: Neutral
Formula: C30H31NO2
SMILES:   O(CCN1CCCC1)c1ccc(cc1)C1=CC(=O)CC(C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C30H31NO2/c32-26-21-28(23-9-3-1-4-10-23)30(25-11-5-2-6-12-25)29(22-26)24-13-15-27(16-14-24)33-20-19-31-17-7-8-18-31/h1-6,9-16,22,28,30H,7-8,17-21H2/t28-,30-/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)=122.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.583 g/mol  logS: -6.45792  SlogP: 6.085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.082709  Sterimol/B1: 3.17449  Sterimol/B2: 3.36946  Sterimol/B3: 4.76334
  Sterimol/B4: 8.27836  Sterimol/L: 19.0896 
 
 Surface and Volume Properties
  Accessible surface: 737.362  Positive charged surface: 511.907  Negative charged surface: 225.456  Volume: 453.25
  Hydrophobic surface: 685.001  Hydrophilic surface: 52.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02281927
NCID-ZINC01639761