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


NCID-ZINC05663743

 MMsINC code: MMs02484571
Type: Neutral
Formula: C21H26N2O2
SMILES:   OCC1C\2CC3N(C/C/2=C/C)CCC23C1N(c1c2cccc1)C(=O)C
InChI:   InChI=1/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3/b14-3-/t15-,16-,19-,20-,21+/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)=123.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -2.63577  SlogP: 2.3221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.388928  Sterimol/B1: 2.69511  Sterimol/B2: 4.22886  Sterimol/B3: 6.23706
  Sterimol/B4: 6.42489  Sterimol/L: 13.7823 
 
 Surface and Volume Properties
  Accessible surface: 536.015  Positive charged surface: 362.519  Negative charged surface: 173.496  Volume: 331.875
  Hydrophobic surface: 431.467  Hydrophilic surface: 104.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02484572
NCID-ZINC05663743