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


PUBCHEM-ZINC05905562

 MMsINC code: MMs03438187
Type: Neutral
Formula: C19H18N3O3+
SMILES:   Oc1ccc(cc1)C1[n+]2c3c([nH]c2NC(=C)C1C(OC)=O)cccc3
InChI:   InChI=1/C19H17N3O3/c1-11-16(18(24)25-2)17(12-7-9-13(23)10-8-12)22-15-6-4-3-5-14(15)21-19(22)20-11/h3-10,16-17H,1H2,2H3,(H2,20,21,23)/p+1/t16-,17+/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)=50.1133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.371 g/mol  logS: -4.35362  SlogP: 2.5743  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.325091  Sterimol/B1: 2.67486  Sterimol/B2: 4.64215  Sterimol/B3: 5.64071
  Sterimol/B4: 7.47666  Sterimol/L: 13.968 
 
 Surface and Volume Properties
  Accessible surface: 563.932  Positive charged surface: 380.169  Negative charged surface: 183.764  Volume: 314.875
  Hydrophobic surface: 395.861  Hydrophilic surface: 168.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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: no related molecules available.