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


PUBCHEM-ZINC03748349

 MMsINC code: MMs03068836
Type: Ionized
Formula: C15H17N2O2-
SMILES:   O=C([O-])c1[nH]nc(c1)-c1ccc(cc1)C(CC)(C)C
InChI:   InChI=1/C15H18N2O2/c1-4-15(2,3)11-7-5-10(6-8-11)12-9-13(14(18)19)17-16-12/h5-9H,4H2,1-3H3,(H,16,17)(H,18,19)/p-1

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)=38.9979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.313 g/mol  logS: -5.13367  SlogP: 2.1278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420174  Sterimol/B1: 2.70182  Sterimol/B2: 3.65  Sterimol/B3: 3.6656
  Sterimol/B4: 5.16114  Sterimol/L: 16.2318 
 
 Surface and Volume Properties
  Accessible surface: 492.679  Positive charged surface: 282.469  Negative charged surface: 210.21  Volume: 260.25
  Hydrophobic surface: 290.601  Hydrophilic surface: 202.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs03068835
PUBCHEM-ZINC03748349