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MMsINC code: MMs01794259

Type: Neutral
Formula: C₁₆H₁₉N₃O₅

SMILES:

O=C1N(C(C(C)C)C(=O)NC(C(O)=O)C)C(=O)Nc2c1cccc2

InChI:

InChI=1/C16H19N3O5/c1-8(2)12(13(20)17-9(3)15(22)23)19-14(21)10-6-4-5-7-11(10)18-16(19)24/h4-9,12H,1-3H3,(H,17,20)(H,18,24)(H,22,23)/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7497 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -3.05828	SlogP: 1.2882	Reactive groups: 0

Topological Properties
Globularity: 0.111644	Sterimol/B1: 2.99713	Sterimol/B2: 3.7352	Sterimol/B3: 4.25992
Sterimol/B4: 7.44408	Sterimol/L: 16.4153

Surface and Volume Properties
Accessible surface: 545.251	Positive charged surface: 322.527	Negative charged surface: 222.724	Volume: 298.25
Hydrophobic surface: 311.885	Hydrophilic surface: 233.366

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01794260
IBS-ZINC02137997