MMsINC Database Search


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

MMsINC code: MMs00082496

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

O1CCOc2c1cc(NC(=O)c1ccc(cc1)-c1ccccc1)cc2

InChI:

InChI=1/C21H17NO3/c23-21(22-18-10-11-19-20(14-18)25-13-12-24-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.733 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -6.03085	SlogP: 4.3771	Reactive groups: 0

Topological Properties
Globularity: 0.0113517	Sterimol/B1: 2.82619	Sterimol/B2: 3.03417	Sterimol/B3: 3.85667
Sterimol/B4: 4.3482	Sterimol/L: 20.4433

Surface and Volume Properties
Accessible surface: 587.652	Positive charged surface: 341.279	Negative charged surface: 235.558	Volume: 319.375
Hydrophobic surface: 531.258	Hydrophilic surface: 56.394

Pharmacophoric Properties
Hydrogen bond donors: 1	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.