MMsINC Database Search


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

MMsINC code: MMs00908732

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

OCCNC(=O)c1ccccc1NC(=O)c1ccccc1

InChI:

InChI=1/C16H16N2O3/c19-11-10-17-16(21)13-8-4-5-9-14(13)18-15(20)12-6-2-1-3-7-12/h1-9,19H,10-11H2,(H,17,21)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7904 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.29846	SlogP: 1.661	Reactive groups: 0

Topological Properties
Globularity: 0.0237708	Sterimol/B1: 2.58401	Sterimol/B2: 2.74209	Sterimol/B3: 2.80729
Sterimol/B4: 8.43917	Sterimol/L: 15.6704

Surface and Volume Properties
Accessible surface: 530.272	Positive charged surface: 331.552	Negative charged surface: 198.719	Volume: 273.625
Hydrophobic surface: 420.676	Hydrophilic surface: 109.596

Pharmacophoric Properties
Hydrogen bond donors: 3	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.