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MMsINC code: MMs01817955

Type: Ionized
Formula: C₂₀H₂₉N₂O₄+

SMILES:

O1CCOC12CC[NH+](CC2)CC(O)c1c2cc(OC)ccc2n(C)c1C

InChI:

InChI=1/C20H28N2O4/c1-14-19(16-12-15(24-3)4-5-17(16)21(14)2)18(23)13-22-8-6-20(7-9-22)25-10-11-26-20/h4-5,12,18,23H,6-11,13H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0431 kcal/mol

Physical Properties
Molecular Weight: 361.462 g/mol	logS: -2.61954	SlogP: 1.40522	Reactive groups: 0

Topological Properties
Globularity: 0.0486857	Sterimol/B1: 2.01752	Sterimol/B2: 3.29354	Sterimol/B3: 3.71637
Sterimol/B4: 10.6546	Sterimol/L: 16.8302

Surface and Volume Properties
Accessible surface: 635.941	Positive charged surface: 519.742	Negative charged surface: 113.008	Volume: 362.625
Hydrophobic surface: 559.41	Hydrophilic surface: 76.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01817954
IBS-ZINC02262480