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


APOLLO-ZINC00162689

 MMsINC code: MMs00046794
Type: Neutral
Formula: C22H28NO2+
SMILES:   O1C(O)(C[N+]2(CC1C)CCCCC2)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H28NO2/c1-18-16-23(14-6-3-7-15-23)17-22(24,25-18)21-12-10-20(11-13-21)19-8-4-2-5-9-19/h2,4-5,8-13,18,24H,3,6-7,14-17H2,1H3/q+1/t18-,22+/m0/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)=140.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.471 g/mol  logS: -4.77859  SlogP: 4.2296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100065  Sterimol/B1: 2.28078  Sterimol/B2: 2.5529  Sterimol/B3: 5.28819
  Sterimol/B4: 8.09586  Sterimol/L: 16.5828 
 
 Surface and Volume Properties
  Accessible surface: 593.062  Positive charged surface: 389.668  Negative charged surface: 192.324  Volume: 351
  Hydrophobic surface: 538.026  Hydrophilic surface: 55.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.