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MMsINC code: MMs01913693

Type: Ionized
Formula: C₁₇H₂₂N₃O₄+

SMILES:

O(C)c1cc2[nH]c(C(OC)=O)c(NC(=O)C[NH+]3CCCC3)c2cc1

InChI:

InChI=1/C17H21N3O4/c1-23-11-5-6-12-13(9-11)18-16(17(22)24-2)15(12)19-14(21)10-20-7-3-4-8-20/h5-6,9,18H,3-4,7-8,10H2,1-2H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9064 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -2.88778	SlogP: 0.5803	Reactive groups: 0

Topological Properties
Globularity: 0.0386834	Sterimol/B1: 1.969	Sterimol/B2: 3.30777	Sterimol/B3: 3.50797
Sterimol/B4: 11.6187	Sterimol/L: 16.4373

Surface and Volume Properties
Accessible surface: 607.336	Positive charged surface: 474.927	Negative charged surface: 126.321	Volume: 317.625
Hydrophobic surface: 485.388	Hydrophilic surface: 121.948

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01913692
IBS-ZINC05025478