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


CHEMBRIDGE-ZINC02823620

 MMsINC code: MMs00720088
Type: Neutral
Formula: C20H33NO2
SMILES:   O1C(CN(CC1C)CCCCOc1cc(ccc1C(C)C)C)C
InChI:   InChI=1/C20H33NO2/c1-15(2)19-9-8-16(3)12-20(19)22-11-7-6-10-21-13-17(4)23-18(5)14-21/h8-9,12,15,17-18H,6-7,10-11,13-14H2,1-5H3/t17-,18-/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)=82.4265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.489 g/mol  logS: -4.34742  SlogP: 4.38662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600747  Sterimol/B1: 2.00837  Sterimol/B2: 3.5289  Sterimol/B3: 4.89912
  Sterimol/B4: 8.84907  Sterimol/L: 16.9077 
 
 Surface and Volume Properties
  Accessible surface: 663.461  Positive charged surface: 498.349  Negative charged surface: 165.111  Volume: 355
  Hydrophobic surface: 566.771  Hydrophilic surface: 96.69
 
 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


MMs00720089
CHEMBRIDGE-ZINC02823620