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


PUBCHEM-ZINC05797755

 MMsINC code: MMs03390462
Type: Neutral
Formula: C18H20N2O3
SMILES:   Oc1ccc(cc1)C(\N=C\c1ccc(N(C)C)cc1)C(OC)=O
InChI:   InChI=1/C18H20N2O3/c1-20(2)15-8-4-13(5-9-15)12-19-17(18(22)23-3)14-6-10-16(21)11-7-14/h4-12,17,21H,1-3H3/b19-12+/t17-/m1/s1

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)=108.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.22729  SlogP: 2.8869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976896  Sterimol/B1: 3.42687  Sterimol/B2: 4.53565  Sterimol/B3: 5.58933
  Sterimol/B4: 5.78837  Sterimol/L: 16.2025 
 
 Surface and Volume Properties
  Accessible surface: 604.341  Positive charged surface: 439.145  Negative charged surface: 165.195  Volume: 311.75
  Hydrophobic surface: 507.257  Hydrophilic surface: 97.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.