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


PUBCHEM-ZINC03733403

 MMsINC code: MMs03062167
Type: Neutral
Formula: C18H26ClN
SMILES:   Clc1ccc(cc1)C1(CCCCC1)C1NCCC1CC
InChI:   InChI=1/C18H26ClN/c1-2-14-10-13-20-17(14)18(11-4-3-5-12-18)15-6-8-16(19)9-7-15/h6-9,14,17,20H,2-5,10-13H2,1H3/t14-,17-/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)=112.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.866 g/mol  logS: -5.03767  SlogP: 4.93  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.43873  Sterimol/B1: 2.28758  Sterimol/B2: 2.41992  Sterimol/B3: 6.11492
  Sterimol/B4: 9.20037  Sterimol/L: 12.3953 
 
 Surface and Volume Properties
  Accessible surface: 504.974  Positive charged surface: 325.707  Negative charged surface: 179.267  Volume: 299.5
  Hydrophobic surface: 467.93  Hydrophilic surface: 37.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03062168
PUBCHEM-ZINC03733403