MMsINC Database Search


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

MMsINC code: MMs01720221

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(c1cc(ccc1)C(=O)NCc1cc(OC)ccc1)c1ccccc1

InChI:

InChI=1/C21H19NO3/c1-24-19-11-5-7-16(13-19)15-22-21(23)17-8-6-12-20(14-17)25-18-9-3-2-4-10-18/h2-14H,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2263 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.132	SlogP: 4.6839	Reactive groups: 0

Topological Properties
Globularity: 0.0445396	Sterimol/B1: 3.23343	Sterimol/B2: 3.67213	Sterimol/B3: 4.06969
Sterimol/B4: 5.02897	Sterimol/L: 19.7929

Surface and Volume Properties
Accessible surface: 623.238	Positive charged surface: 379.21	Negative charged surface: 244.028	Volume: 329
Hydrophobic surface: 565.153	Hydrophilic surface: 58.085

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.