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MMsINC code: MMs02028057

Type: Ionized
Formula: C₁₈H₂₈N₃O₅+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)C(OCC)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H27N3O5/c1-3-25-18(24)21-10-8-20(9-11-21)12-16(23)13-26-17-6-4-15(5-7-17)19-14(2)22/h4-7,16,23H,3,8-13H2,1-2H3,(H,19,22)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8997 kcal/mol

Physical Properties
Molecular Weight: 366.438 g/mol	logS: -1.93512	SlogP: -0.2583	Reactive groups: 0

Topological Properties
Globularity: 0.0180464	Sterimol/B1: 2.36232	Sterimol/B2: 2.91551	Sterimol/B3: 3.89856
Sterimol/B4: 5.54024	Sterimol/L: 24.2831

Surface and Volume Properties
Accessible surface: 689.189	Positive charged surface: 513.657	Negative charged surface: 175.533	Volume: 359.25
Hydrophobic surface: 523.867	Hydrophilic surface: 165.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs02028056
IFLAB-ZINC04194909