MMsINC Database Search


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MMsINC code: MMs00679111

Type: Ionized
Formula: C₂₁H₁₉N₂O₅-

SMILES:

O=C1N(CC(C)C)C(=O)c2c1cc(cc2)C(=O)NCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C21H20N2O5/c1-12(2)11-23-19(25)16-8-7-15(9-17(16)20(23)26)18(24)22-10-13-3-5-14(6-4-13)21(27)28/h3-9,12H,10-11H2,1-2H3,(H,22,24)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5657 kcal/mol

Physical Properties
Molecular Weight: 379.392 g/mol	logS: -4.80936	SlogP: 1.4985	Reactive groups: 0

Topological Properties
Globularity: 0.0550947	Sterimol/B1: 2.90161	Sterimol/B2: 4.55147	Sterimol/B3: 5.2065
Sterimol/B4: 5.63534	Sterimol/L: 19.9404

Surface and Volume Properties
Accessible surface: 658.034	Positive charged surface: 360.163	Negative charged surface: 297.871	Volume: 352.875
Hydrophobic surface: 413.08	Hydrophilic surface: 244.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs00679110
CHEMBRIDGE-ZINC01170812