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


CHEMBRIDGE-ZINC04484331

 MMsINC code: MMs00770229
Type: Neutral
Formula: C15H20INO
SMILES:   Ic1cc(ccc1OCCN(CC=C)CC=C)C
InChI:   InChI=1/C15H20INO/c1-4-8-17(9-5-2)10-11-18-15-7-6-13(3)12-14(15)16/h4-7,12H,1-2,8-11H2,3H3

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)=78.0837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.235 g/mol  logS: -3.79105  SlogP: 3.65242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10525  Sterimol/B1: 3.3392  Sterimol/B2: 3.51672  Sterimol/B3: 4.8037
  Sterimol/B4: 5.7084  Sterimol/L: 15.4598 
 
 Surface and Volume Properties
  Accessible surface: 540.451  Positive charged surface: 315.434  Negative charged surface: 225.018  Volume: 289
  Hydrophobic surface: 463.282  Hydrophilic surface: 77.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00770230
CHEMBRIDGE-ZINC04484331