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


PUBCHEM-ZINC06795967

 MMsINC code: MMs03863312
Type: Neutral
Formula: C18H18N3O2+
SMILES:   O(Cc1ccccc1)c1ccc(cc1)\C=C\1/[N+](C)=C(NC/1=O)N
InChI:   InChI=1/C18H17N3O2/c1-21-16(17(22)20-18(21)19)11-13-7-9-15(10-8-13)23-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,19,20,22)/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)=382664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.361 g/mol  logS: -4.36841  SlogP: 1.9597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571776  Sterimol/B1: 2.34567  Sterimol/B2: 2.58133  Sterimol/B3: 5.10974
  Sterimol/B4: 5.95919  Sterimol/L: 17.6273 
 
 Surface and Volume Properties
  Accessible surface: 571.607  Positive charged surface: 363.143  Negative charged surface: 208.464  Volume: 297.625
  Hydrophobic surface: 406.582  Hydrophilic surface: 165.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:  
   

Ions/Tautomers related molecules: no related molecules available.