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


SIAL-ZINC03080815

 MMsINC code: MMs03914955
Type: Ionized
Formula: C17H26NO2+
SMILES:   O(C(CC([NH2+]CC=C)(C)C)C)C(=O)Cc1ccccc1
InChI:   InChI=1/C17H25NO2/c1-5-11-18-17(3,4)13-14(2)20-16(19)12-15-9-7-6-8-10-15/h5-10,14,18H,1,11-13H2,2-4H3/p+1/t14-/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)=35.7925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.4 g/mol  logS: -3.25026  SlogP: 2.07887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129395  Sterimol/B1: 2.16915  Sterimol/B2: 3.10243  Sterimol/B3: 4.58447
  Sterimol/B4: 9.00014  Sterimol/L: 14.6538 
 
 Surface and Volume Properties
  Accessible surface: 541.124  Positive charged surface: 354.558  Negative charged surface: 186.566  Volume: 304.875
  Hydrophobic surface: 422.518  Hydrophilic surface: 118.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03914954
SIAL-ZINC03080815