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


PUBCHEM-ZINC03637879

 MMsINC code: MMs03030257
Type: Neutral
Formula: C22H29NO
SMILES:   Oc1cc(ccc1)C1(CCCN(C1)CCc1ccccc1)CCC
InChI:   InChI=1/C22H29NO/c1-2-13-22(20-10-6-11-21(24)17-20)14-7-15-23(18-22)16-12-19-8-4-3-5-9-19/h3-6,8-11,17,24H,2,7,12-16,18H2,1H3/t22-/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)=87.1097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.48 g/mol  logS: -4.44437  SlogP: 4.76857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158412  Sterimol/B1: 2.40989  Sterimol/B2: 2.82016  Sterimol/B3: 6.84519
  Sterimol/B4: 7.47838  Sterimol/L: 17.547 
 
 Surface and Volume Properties
  Accessible surface: 609.845  Positive charged surface: 411.721  Negative charged surface: 198.125  Volume: 352.625
  Hydrophobic surface: 536.561  Hydrophilic surface: 73.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03030258
PUBCHEM-ZINC03637879