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MMsINC code: MMs03911433

Type: Ionized
Formula: C₁₇H₁₇N₂O₃-

SMILES:

O=C(Nc1ncc(cc1)C)CC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-12-7-8-15(18-11-12)19-16(20)9-14(10-17(21)22)13-5-3-2-4-6-13/h2-8,11,14H,9-10H2,1H3,(H,21,22)(H,18,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.902 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -2.52462	SlogP: 1.64242	Reactive groups: 0

Topological Properties
Globularity: 0.09019	Sterimol/B1: 3.32101	Sterimol/B2: 4.25796	Sterimol/B3: 5.15616
Sterimol/B4: 6.29237	Sterimol/L: 15.3087

Surface and Volume Properties
Accessible surface: 558.464	Positive charged surface: 329.525	Negative charged surface: 228.939	Volume: 293.125
Hydrophobic surface: 414.982	Hydrophilic surface: 143.482

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

MMs03911432
RSCI-ZINC00152775