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


NCID-ZINC04915795

 MMsINC code: MMs02415758
Type: Neutral
Formula: C22H29NO2
SMILES:   O(CCC#N)C1CCC2C3C(CCC12C)c1c(cc(OC)cc1)CC3
InChI:   InChI=1/C22H29NO2/c1-22-11-10-18-17-7-5-16(24-2)14-15(17)4-6-19(18)20(22)8-9-21(22)25-13-3-12-23/h5,7,14,18-21H,3-4,6,8-11,13H2,1-2H3/t18-,19-,20+,21+,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)=110.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -5.23519  SlogP: 4.85015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530545  Sterimol/B1: 2.01192  Sterimol/B2: 3.94263  Sterimol/B3: 4.81811
  Sterimol/B4: 4.99895  Sterimol/L: 20.0639 
 
 Surface and Volume Properties
  Accessible surface: 606.654  Positive charged surface: 453.673  Negative charged surface: 152.981  Volume: 352.375
  Hydrophobic surface: 500.224  Hydrophilic surface: 106.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.