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


CHEMBRIDGE-ZINC04841143

 MMsINC code: MMs00798308
Type: Ionized
Formula: C17H29N2O2+
SMILES:   O(C(CC)C)c1ccccc1OCC[NH+]1CCN(CC1)C
InChI:   InChI=1/C17H28N2O2/c1-4-15(2)21-17-8-6-5-7-16(17)20-14-13-19-11-9-18(3)10-12-19/h5-8,15H,4,9-14H2,1-3H3/p+1/t15-/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)=81.1565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.431 g/mol  logS: -2.26206  SlogP: 1.073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.434707  Sterimol/B1: 2.4907  Sterimol/B2: 3.47891  Sterimol/B3: 7.04529
  Sterimol/B4: 7.21166  Sterimol/L: 13.1863 
 
 Surface and Volume Properties
  Accessible surface: 517.981  Positive charged surface: 415.747  Negative charged surface: 102.233  Volume: 318.875
  Hydrophobic surface: 461.186  Hydrophilic surface: 56.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00798307
CHEMBRIDGE-ZINC04841143