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


PUBCHEM-ZINC05934915

 MMsINC code: MMs03452480
Type: Neutral
Formula: C21H24N2O2
SMILES:   O1C2CC(=O)N3C4C5(C6N(CC(C(C24)C6)CC1)CC5)c1c3cccc1
InChI:   InChI=1/C21H24N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-4,12-13,16-17,19-20H,5-11H2/t12-,13+,16+,17+,19+,20+,21-/m1/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)=155.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -2.91492  SlogP: 2.1724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20657  Sterimol/B1: 3.99544  Sterimol/B2: 4.00399  Sterimol/B3: 4.69228
  Sterimol/B4: 6.17709  Sterimol/L: 13.1403 
 
 Surface and Volume Properties
  Accessible surface: 489.076  Positive charged surface: 355.283  Negative charged surface: 133.792  Volume: 315.625
  Hydrophobic surface: 439.334  Hydrophilic surface: 49.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs03452481
PUBCHEM-ZINC05934915