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


CHEMBRIDGE-ZINC04988277

 MMsINC code: MMs00820659
Type: Neutral
Formula: C21H35NO
SMILES:   Oc1c(cc(cc1C(C)(C)C)CN1CCCCC1C)C(C)(C)C
InChI:   InChI=1/C21H35NO/c1-15-10-8-9-11-22(15)14-16-12-17(20(2,3)4)19(23)18(13-16)21(5,6)7/h12-13,15,23H,8-11,14H2,1-7H3/t15-/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)=103.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.517 g/mol  logS: -5.388  SlogP: 5.628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149002  Sterimol/B1: 2.43432  Sterimol/B2: 4.26248  Sterimol/B3: 5.16766
  Sterimol/B4: 7.88496  Sterimol/L: 13.1715 
 
 Surface and Volume Properties
  Accessible surface: 593.766  Positive charged surface: 432.495  Negative charged surface: 161.271  Volume: 354.75
  Hydrophobic surface: 455.534  Hydrophilic surface: 138.232
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00820660
CHEMBRIDGE-ZINC04988277