MMsINC Database Search


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

MMsINC code: MMs01730745

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(CC)C(=O)/C(=C\Nc1ccccc1)/C(=O)Nc1ccccc1

InChI:

InChI=1/C18H18N2O3/c1-2-23-18(22)16(13-19-14-9-5-3-6-10-14)17(21)20-15-11-7-4-8-12-15/h3-13,19H,2H2,1H3,(H,20,21)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9473 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.19531	SlogP: 3.1842	Reactive groups: 0

Topological Properties
Globularity: 0.0694667	Sterimol/B1: 2.48794	Sterimol/B2: 3.29067	Sterimol/B3: 4.08266
Sterimol/B4: 10.6401	Sterimol/L: 15.2506

Surface and Volume Properties
Accessible surface: 592.604	Positive charged surface: 342.23	Negative charged surface: 250.373	Volume: 304.25
Hydrophobic surface: 490.776	Hydrophilic surface: 101.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01730746
IBS-ZINC00140171