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


CHEMBRIDGE-ZINC00758804

 MMsINC code: MMs00644261
Type: Ionized
Formula: C16H26NO2+
SMILES:   O(C)c1cc(cc(OC)c1)C[NH2+]C1CCCCC1C
InChI:   InChI=1/C16H25NO2/c1-12-6-4-5-7-16(12)17-11-13-8-14(18-2)10-15(9-13)19-3/h8-10,12,16-17H,4-7,11H2,1-3H3/p+1/t12-,16+/m0/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)=42.6999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.87466  SlogP: 2.6123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853798  Sterimol/B1: 2.27556  Sterimol/B2: 4.66639  Sterimol/B3: 5.41865
  Sterimol/B4: 5.60616  Sterimol/L: 15.3398 
 
 Surface and Volume Properties
  Accessible surface: 546.025  Positive charged surface: 449.341  Negative charged surface: 96.6838  Volume: 289.125
  Hydrophobic surface: 494.631  Hydrophilic surface: 51.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00644260
CHEMBRIDGE-ZINC00758804