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


NCID-ZINC05783595

 MMsINC code: MMs02497537
Type: Neutral
Formula: C22H26N2O2
SMILES:   O=C1N(CCCC)C(=O)C2C1C1C(CCCC1)c1c2[nH]c2c1cccc2
InChI:   InChI=1/C22H26N2O2/c1-2-3-12-24-21(25)18-14-9-5-4-8-13(14)17-15-10-6-7-11-16(15)23-20(17)19(18)22(24)26/h6-7,10-11,13-14,18-19,23H,2-5,8-9,12H2,1H3/t13-,14+,18+,19-/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)=63.1851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -5.48518  SlogP: 4.324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688182  Sterimol/B1: 2.45587  Sterimol/B2: 4.59257  Sterimol/B3: 5.33664
  Sterimol/B4: 6.03813  Sterimol/L: 17.5625 
 
 Surface and Volume Properties
  Accessible surface: 595.557  Positive charged surface: 403.422  Negative charged surface: 188.138  Volume: 348
  Hydrophobic surface: 492.787  Hydrophilic surface: 102.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.