MMsINC Database Search


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

MMsINC code: MMs01501878

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

o1c(nc(C(OCC(=O)N2CCC(CC2)C)=O)c1C)-c1ccccc1

InChI:

InChI=1/C19H22N2O4/c1-13-8-10-21(11-9-13)16(22)12-24-19(23)17-14(2)25-18(20-17)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8379 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -5.06906	SlogP: 3.06532	Reactive groups: 0

Topological Properties
Globularity: 0.0221923	Sterimol/B1: 1.969	Sterimol/B2: 3.47658	Sterimol/B3: 3.47785
Sterimol/B4: 9.31186	Sterimol/L: 19.5474

Surface and Volume Properties
Accessible surface: 639.209	Positive charged surface: 423.242	Negative charged surface: 215.967	Volume: 329.625
Hydrophobic surface: 521.154	Hydrophilic surface: 118.055

Pharmacophoric Properties
Hydrogen bond donors: 0	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.