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


PUBCHEM-ZINC05850639

 MMsINC code: MMs03416535
Type: Neutral
Formula: C11H15IN2O
SMILES:   Ic1cc(OCC2N(CCC2)C)cnc1
InChI:   InChI=1/C11H15IN2O/c1-14-4-2-3-10(14)8-15-11-5-9(12)6-13-7-11/h5-7,10H,2-4,8H2,1H3/t10-/m0/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)=57.0116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.158 g/mol  logS: -1.61891  SlogP: 2.1592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472211  Sterimol/B1: 2.29147  Sterimol/B2: 2.71286  Sterimol/B3: 3.19993
  Sterimol/B4: 5.59589  Sterimol/L: 14.2983 
 
 Surface and Volume Properties
  Accessible surface: 463.551  Positive charged surface: 308.707  Negative charged surface: 154.844  Volume: 233.25
  Hydrophobic surface: 441.699  Hydrophilic surface: 21.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03416536
PUBCHEM-ZINC05850639