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


PUBCHEM-ZINC03759827

 MMsINC code: MMs03072960
Type: Ionized
Formula: C19H18NO2-
SMILES:   O=C([O-])Cc1c2cc(ccc2[nH]c1-c1cc(ccc1)C)CC
InChI:   InChI=1/C19H19NO2/c1-3-13-7-8-17-15(10-13)16(11-18(21)22)19(20-17)14-6-4-5-12(2)9-14/h4-10,20H,3,11H2,1-2H3,(H,21,22)/p-1

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)=53.0582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.358 g/mol  logS: -5.82434  SlogP: 2.99806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507767  Sterimol/B1: 2.597  Sterimol/B2: 3.98975  Sterimol/B3: 4.94402
  Sterimol/B4: 5.10242  Sterimol/L: 16.386 
 
 Surface and Volume Properties
  Accessible surface: 553.221  Positive charged surface: 311.403  Negative charged surface: 236.418  Volume: 297.875
  Hydrophobic surface: 435.397  Hydrophilic surface: 117.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03072959
PUBCHEM-ZINC03759827