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MMsINC code: MMs01926798

Type: Ionized
Formula: C₂₀H₂₄N₃O₄+

SMILES:

o1c(ccc1C)C1N(CCC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccncc1

InChI:

InChI=1/C20H23N3O4/c1-13-5-6-15(27-13)17-16(18(24)14-7-9-21-10-8-14)19(25)20(26)23(17)12-4-11-22(2)3/h5-10,17,25H,4,11-12H2,1-3H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8981 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -2.74469	SlogP: 1.19142	Reactive groups: 1

Topological Properties
Globularity: 0.166247	Sterimol/B1: 2.54365	Sterimol/B2: 2.6562	Sterimol/B3: 6.32354
Sterimol/B4: 8.22569	Sterimol/L: 15.7652

Surface and Volume Properties
Accessible surface: 637.99	Positive charged surface: 476.304	Negative charged surface: 161.686	Volume: 361
Hydrophobic surface: 454.638	Hydrophilic surface: 183.352

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:

MMs01926794
IBS-ZINC05164458