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IBS-ZINC03985231

MMsINC code: MMs01873459

Type: Ionized
Formula: C₁₆H₁₈N₃O₅-

SMILES:

O=C1N(CC(=O)NC(CC(C)C)C(=O)[O-])C(=O)Nc2c1cccc2

InChI:

InChI=1/C16H19N3O5/c1-9(2)7-12(15(22)23)17-13(20)8-19-14(21)10-5-3-4-6-11(10)18-16(19)24/h3-6,9,12H,7-8H2,1-2H3,(H,17,20)(H,18,24)(H,22,23)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8401 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 332.336 g/mol	logS: -3.82019	SlogP: -0.0449	Reactive groups: 0

Topological Properties
Globularity: 0.108813	Sterimol/B1: 1.98841	Sterimol/B2: 3.46911	Sterimol/B3: 5.35587
Sterimol/B4: 6.6872	Sterimol/L: 15.4455

Surface and Volume Properties
Accessible surface: 559.345	Positive charged surface: 324.637	Negative charged surface: 234.708	Volume: 304.25
Hydrophobic surface: 319.192	Hydrophilic surface: 240.153

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01873458
IBS-ZINC03985231