MMsINC Database Search


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

MMsINC code: MMs00487284

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H21NO3/c1-19(2,3)15-7-5-14(6-8-15)18(21)20-11-13-4-9-16-17(10-13)23-12-22-16/h4-10H,11-12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0347 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.27359	SlogP: 3.9092	Reactive groups: 0

Topological Properties
Globularity: 0.0547689	Sterimol/B1: 3.03534	Sterimol/B2: 4.30289	Sterimol/B3: 4.721
Sterimol/B4: 4.96636	Sterimol/L: 17.6896

Surface and Volume Properties
Accessible surface: 585.028	Positive charged surface: 371.575	Negative charged surface: 213.454	Volume: 309.125
Hydrophobic surface: 430.38	Hydrophilic surface: 154.648

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.