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


PUBCHEM-ZINC02019104

 MMsINC code: MMs02854758
Type: Neutral
Formula: C22H37NO
SMILES:   O(CCN(C)C)C1(CCCCC1C(C)(C)C)c1ccccc1CC
InChI:   InChI=1/C22H37NO/c1-7-18-12-8-9-13-19(18)22(24-17-16-23(5)6)15-11-10-14-20(22)21(2,3)4/h8-9,12-13,20H,7,10-11,14-17H2,1-6H3/t20-,22-/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)=339.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.544 g/mol  logS: -5.60668  SlogP: 5.57027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.37196  Sterimol/B1: 2.44955  Sterimol/B2: 4.16843  Sterimol/B3: 5.57164
  Sterimol/B4: 7.62026  Sterimol/L: 13.5109 
 
 Surface and Volume Properties
  Accessible surface: 542.018  Positive charged surface: 423.341  Negative charged surface: 118.678  Volume: 362
  Hydrophobic surface: 497.454  Hydrophilic surface: 44.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02854759
PUBCHEM-ZINC02019104