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MMsINC code: MMs01792045

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

OC(=O)C1N(C(=O)CC)C(c2[nH]c3c(c2C1)cccc3)C

InChI:

InChI=1/C16H18N2O3/c1-3-14(19)18-9(2)15-11(8-13(18)16(20)21)10-6-4-5-7-12(10)17-15/h4-7,9,13,17H,3,8H2,1-2H3,(H,20,21)/t9-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4703 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.58389	SlogP: 2.57227	Reactive groups: 0

Topological Properties
Globularity: 0.123213	Sterimol/B1: 2.39599	Sterimol/B2: 2.87664	Sterimol/B3: 5.56113
Sterimol/B4: 6.05443	Sterimol/L: 14.4633

Surface and Volume Properties
Accessible surface: 503.896	Positive charged surface: 310.264	Negative charged surface: 187.738	Volume: 271.625
Hydrophobic surface: 345.099	Hydrophilic surface: 158.797

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

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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Ions/Tautomers related molecules

MMs01792046
IBS-ZINC02128524