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


CHEMBRIDGE-ZINC04915318

 MMsINC code: MMs00811304
Type: Neutral
Formula: C22H29NO2
SMILES:   O1C(CN(CC1C)CCCCOc1ccccc1-c1ccccc1)C
InChI:   InChI=1/C22H29NO2/c1-18-16-23(17-19(2)25-18)14-8-9-15-24-22-13-7-6-12-21(22)20-10-4-3-5-11-20/h3-7,10-13,18-19H,8-9,14-17H2,1-2H3/t18-,19+

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)=93.3314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -5.10897  SlogP: 4.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434342  Sterimol/B1: 2.38445  Sterimol/B2: 4.03985  Sterimol/B3: 4.83176
  Sterimol/B4: 7.81054  Sterimol/L: 18.0498 
 
 Surface and Volume Properties
  Accessible surface: 671.281  Positive charged surface: 467.594  Negative charged surface: 198.722  Volume: 365.5
  Hydrophobic surface: 615.985  Hydrophilic surface: 55.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00811305
CHEMBRIDGE-ZINC04915318