MMsINC Database Search


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

MMsINC code: MMs02632635

Type: Ionized
Formula: C₁₉H₁₉N₂O₄-

SMILES:

O(CC(O)Cn1c2c(nc1CC)cccc2)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H20N2O4/c1-2-18-20-16-5-3-4-6-17(16)21(18)11-14(22)12-25-15-9-7-13(8-10-15)19(23)24/h3-10,14,22H,2,11-12H2,1H3,(H,23,24)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9049 kcal/mol

Physical Properties
Molecular Weight: 339.371 g/mol	logS: -3.76468	SlogP: 1.66847	Reactive groups: 0

Topological Properties
Globularity: 0.0574302	Sterimol/B1: 2.37243	Sterimol/B2: 3.08266	Sterimol/B3: 3.87848
Sterimol/B4: 8.73516	Sterimol/L: 18.6133

Surface and Volume Properties
Accessible surface: 608.602	Positive charged surface: 348.959	Negative charged surface: 259.643	Volume: 326.25
Hydrophobic surface: 440.533	Hydrophilic surface: 168.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs02632634
PUBCHEM-ZINC00098522