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MMsINC code: MMs03901478

Type: Neutral
Formula: C₁₇H₂₁N₃O₅

SMILES:

O(C)c1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(C(O)=O)C)C

InChI:

InChI=1/C17H21N3O5/c1-9(15(21)19-10(2)17(23)24)18-16(22)14-8-11-7-12(25-4)5-6-13(11)20(14)3/h5-10H,1-4H3,(H,18,22)(H,19,21)(H,23,24)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5232 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -2.74105	SlogP: 1.2537	Reactive groups: 0

Topological Properties
Globularity: 0.032334	Sterimol/B1: 2.08008	Sterimol/B2: 3.79725	Sterimol/B3: 5.07112
Sterimol/B4: 5.6044	Sterimol/L: 19.8619

Surface and Volume Properties
Accessible surface: 614.103	Positive charged surface: 402.648	Negative charged surface: 205.893	Volume: 324.75
Hydrophobic surface: 404.599	Hydrophilic surface: 209.504

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

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Ions/Tautomers related molecules

MMs03901479
PUBCHEM-ZINC06911816