MMsINC Database Search


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

MMsINC code: MMs00764084

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(CC)c1ccccc1NC(=O)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16N2O3/c1-2-23-16-10-6-5-9-15(16)20-18(22)17(21)13-11-19-14-8-4-3-7-12(13)14/h3-11,19H,2H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9547 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.35371	SlogP: 3.388	Reactive groups: 0

Topological Properties
Globularity: 0.0195432	Sterimol/B1: 1.969	Sterimol/B2: 2.33988	Sterimol/B3: 3.13481
Sterimol/B4: 8.77953	Sterimol/L: 16.1587

Surface and Volume Properties
Accessible surface: 567.209	Positive charged surface: 332.959	Negative charged surface: 228.316	Volume: 294.125
Hydrophobic surface: 426.209	Hydrophilic surface: 141

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.