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MMsINC code: MMs01915334

Type: Tautomer
Formula: C₁₇H₂₁N₃O₆

SMILES:

O(C)c1cc(ccc1OC)CCN1C(=O)\C(=C/NCCO)\C(=O)NC1=O

InChI:

InChI=1/C17H21N3O6/c1-25-13-4-3-11(9-14(13)26-2)5-7-20-16(23)12(10-18-6-8-21)15(22)19-17(20)24/h3-4,9-10,18,21H,5-8H2,1-2H3,(H,19,22,24)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7594 kcal/mol

Physical Properties
Molecular Weight: 363.37 g/mol	logS: -2.19849	SlogP: -0.20953	Reactive groups: 0

Topological Properties
Globularity: 0.0155162	Sterimol/B1: 1.98258	Sterimol/B2: 2.58879	Sterimol/B3: 3.09066
Sterimol/B4: 7.55118	Sterimol/L: 19.6869

Surface and Volume Properties
Accessible surface: 632.571	Positive charged surface: 473.207	Negative charged surface: 159.364	Volume: 328.125
Hydrophobic surface: 422.494	Hydrophilic surface: 210.077

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs01915333
IBS-ZINC05026876