MMsINC Database Search


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

MMsINC code: MMs00986529

Type: Neutral
Formula: C₁₉H₂₆N₂O₄

SMILES:

O(CC(=O)NCCCOC(C)C)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C19H26N2O4/c1-4-21-16-9-6-5-8-15(16)17(12-19(21)23)25-13-18(22)20-10-7-11-24-14(2)3/h5-6,8-9,12,14H,4,7,10-11,13H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.952 kcal/mol

Physical Properties
Molecular Weight: 346.427 g/mol	logS: -3.69422	SlogP: 2.3419	Reactive groups: 0

Topological Properties
Globularity: 0.016853	Sterimol/B1: 2.50279	Sterimol/B2: 2.70273	Sterimol/B3: 4.08375
Sterimol/B4: 7.6582	Sterimol/L: 21.2721

Surface and Volume Properties
Accessible surface: 669.058	Positive charged surface: 461.5	Negative charged surface: 207.558	Volume: 346.375
Hydrophobic surface: 506.383	Hydrophilic surface: 162.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.