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


PUBCHEM-ZINC05766280

 MMsINC code: MMs03379507
Type: Neutral
Formula: C21H31NO
SMILES:   [O-]\[N+](=C\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C)\C
InChI:   InChI=1/C21H31NO/c1-17(9-7-10-18(2)14-16-22(6)23)12-13-20-19(3)11-8-15-21(20,4)5/h7,9-10,12-14,16H,8,11,15H2,1-6H3/b10-7-,13-12+,17-9+,18-14-,22-16+

Download   format file 
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)=129.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.485 g/mol  logS: -8.0622  SlogP: 5.7289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144205  Sterimol/B1: 2.44774  Sterimol/B2: 4.02564  Sterimol/B3: 5.41359
  Sterimol/B4: 7.23647  Sterimol/L: 16.5779 
 
 Surface and Volume Properties
  Accessible surface: 627.606  Positive charged surface: 396.555  Negative charged surface: 231.051  Volume: 353.75
  Hydrophobic surface: 547.534  Hydrophilic surface: 80.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.