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MMsINC code: MMs01731250

Type: Ionized
Formula: C₂₀H₂₂NO₃+

SMILES:

O1CCOc2c1cc(cc2)C(=O)CC[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C20H21NO3/c22-18(16-5-6-19-20(13-16)24-12-11-23-19)8-10-21-9-7-15-3-1-2-4-17(15)14-21/h1-6,13H,7-12,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2602 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -3.64658	SlogP: 1.93817	Reactive groups: 0

Topological Properties
Globularity: 0.0280974	Sterimol/B1: 3.20551	Sterimol/B2: 3.24666	Sterimol/B3: 3.32197
Sterimol/B4: 6.03778	Sterimol/L: 19.0704

Surface and Volume Properties
Accessible surface: 590.156	Positive charged surface: 415.366	Negative charged surface: 174.789	Volume: 324.625
Hydrophobic surface: 516.148	Hydrophilic surface: 74.008

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs01731249
IBS-ZINC00177733