MMsINC Database Search


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

MMsINC code: MMs01557412

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C(=O)c1cc(C)c(cc1)C)CC(=O)Nc1ccccc1C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1332 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.963	SlogP: 2.19784	Reactive groups: 0

Topological Properties
Globularity: 0.0130387	Sterimol/B1: 2.30813	Sterimol/B2: 3.40251	Sterimol/B3: 3.55388
Sterimol/B4: 5.73202	Sterimol/L: 17.97

Surface and Volume Properties
Accessible surface: 590.798	Positive charged surface: 350.618	Negative charged surface: 240.18	Volume: 308.125
Hydrophobic surface: 422.406	Hydrophilic surface: 168.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.