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


PUBCHEM-ZINC05580049

 MMsINC code: MMs03313147
Type: Neutral
Formula: C17H18N2O3
SMILES:   O1N2C(c3n(c4c(c3CC2)cccc4)C)C(C=CC1)C(O)=O
InChI:   InChI=1/C17H18N2O3/c1-18-14-7-3-2-5-11(14)12-8-9-19-16(15(12)18)13(17(20)21)6-4-10-22-19/h2-7,13,16H,8-10H2,1H3,(H,20,21)/t13-,16+/m1/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)=144.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -2.20163  SlogP: 2.73437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120828  Sterimol/B1: 2.07077  Sterimol/B2: 2.66079  Sterimol/B3: 5.28027
  Sterimol/B4: 7.36004  Sterimol/L: 13.7107 
 
 Surface and Volume Properties
  Accessible surface: 484.675  Positive charged surface: 337.904  Negative charged surface: 141.638  Volume: 277.75
  Hydrophobic surface: 376.469  Hydrophilic surface: 108.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03313148
PUBCHEM-ZINC05580049