MMsINC Database Search


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

MMsINC code: MMs00628923

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N(CC)CC)c1ccccc1C

InChI:

InChI=1/C19H22N2O2/c1-4-21(5-2)19(23)15-10-12-16(13-11-15)20-18(22)17-9-7-6-8-14(17)3/h6-13H,4-5H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.353 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.52335	SlogP: 3.72932	Reactive groups: 0

Topological Properties
Globularity: 0.0254619	Sterimol/B1: 2.30423	Sterimol/B2: 3.03044	Sterimol/B3: 3.99994
Sterimol/B4: 5.81218	Sterimol/L: 18.4072

Surface and Volume Properties
Accessible surface: 578.997	Positive charged surface: 360.507	Negative charged surface: 218.489	Volume: 317.875
Hydrophobic surface: 484.815	Hydrophilic surface: 94.182

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.