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


PUBCHEM-ZINC03757302

 MMsINC code: MMs03071865
Type: Ionized
Formula: C17H20NO2-
SMILES:   O=C([O-])c1cc(nc2c1cc(cc2)C(CC)C)C(C)C
InChI:   InChI=1/C17H21NO2/c1-5-11(4)12-6-7-15-13(8-12)14(17(19)20)9-16(18-15)10(2)3/h6-11H,5H2,1-4H3,(H,19,20)/p-1/t11-/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)=53.9707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.352 g/mol  logS: -4.93978  SlogP: 3.2352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755699  Sterimol/B1: 2.78317  Sterimol/B2: 4.66834  Sterimol/B3: 4.96472
  Sterimol/B4: 5.13533  Sterimol/L: 15.4901 
 
 Surface and Volume Properties
  Accessible surface: 530.837  Positive charged surface: 327.76  Negative charged surface: 197.381  Volume: 282
  Hydrophobic surface: 358.49  Hydrophilic surface: 172.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs03071864
PUBCHEM-ZINC03757302