MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01728298

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C18H18N2O4/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(21)20-14-6-4-3-5-13(14)18(19)22/h3-11H,1-2H3,(H2,19,22)(H,20,21)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.12 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.21357	SlogP: 2.4546	Reactive groups: 0

Topological Properties
Globularity: 0.0164353	Sterimol/B1: 2.3812	Sterimol/B2: 2.48356	Sterimol/B3: 3.41213
Sterimol/B4: 7.46639	Sterimol/L: 17.7187

Surface and Volume Properties
Accessible surface: 599.238	Positive charged surface: 397.222	Negative charged surface: 202.017	Volume: 309.25
Hydrophobic surface: 449.437	Hydrophilic surface: 149.801

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.