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MMsINC code: MMs01946307

Type: Ionized
Formula: C₁₆H₁₉N₂O₃-

SMILES:

O=C(NC(C(C)C)C(=O)[O-])CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H20N2O3/c1-10(2)15(16(20)21)18-14(19)8-7-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,15,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2638 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -2.75134	SlogP: 0.99117	Reactive groups: 0

Topological Properties
Globularity: 0.0720357	Sterimol/B1: 2.65709	Sterimol/B2: 3.63972	Sterimol/B3: 4.90813
Sterimol/B4: 5.49052	Sterimol/L: 15.4518

Surface and Volume Properties
Accessible surface: 540.24	Positive charged surface: 318.559	Negative charged surface: 217.421	Volume: 284
Hydrophobic surface: 352.504	Hydrophilic surface: 187.736

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs01946306
IBS-ZINC05426144