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


PUBCHEM-ZINC05751203

 MMsINC code: MMs03370686
Type: Neutral
Formula: C17H30ClN
SMILES:   ClC1C2(CC3(CC1(CC(C2)(C3)C)C)C)CC(NC)C
InChI:   InChI=1/C17H30ClN/c1-12(19-5)6-17-10-14(2)7-15(3,11-17)9-16(4,8-14)13(17)18/h12-13,19H,6-11H2,1-5H3/t12-,13+,14-,15+,16-,17+/m1/s1

Download   format file 
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)=92.9492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.887 g/mol  logS: -4.45955  SlogP: 5.0083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357477  Sterimol/B1: 3.67428  Sterimol/B2: 3.95108  Sterimol/B3: 5.08167
  Sterimol/B4: 6.30966  Sterimol/L: 12.1566 
 
 Surface and Volume Properties
  Accessible surface: 483.936  Positive charged surface: 354.44  Negative charged surface: 129.495  Volume: 300.125
  Hydrophobic surface: 353.326  Hydrophilic surface: 130.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03370687
PUBCHEM-ZINC05751203