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


NCID-ZINC01862848

 MMsINC code: MMs02374298
Type: Neutral
Formula: C23H28N2O2
SMILES:   O=C(NCCC(C)C)c1ccc(cc1)CNC(=O)\C(=C/c1ccccc1)\C
InChI:   InChI=1/C23H28N2O2/c1-17(2)13-14-24-23(27)21-11-9-20(10-12-21)16-25-22(26)18(3)15-19-7-5-4-6-8-19/h4-12,15,17H,13-14,16H2,1-3H3,(H,24,27)(H,25,26)/b18-15+

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)=68.8847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -5.52723  SlogP: 4.4486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030838  Sterimol/B1: 2.40024  Sterimol/B2: 3.71463  Sterimol/B3: 4.97293
  Sterimol/B4: 6.64544  Sterimol/L: 22.8188 
 
 Surface and Volume Properties
  Accessible surface: 716.168  Positive charged surface: 446.438  Negative charged surface: 269.73  Volume: 380.875
  Hydrophobic surface: 583.342  Hydrophilic surface: 132.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.