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MMsINC code: MMs00268879

Type: Ionized
Formula: C₁₇H₂₄N₃O₄+

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)NCC[NH2+]CCO)cccc2

InChI:

InChI=1/C17H23N3O4/c1-2-10-20-13-6-4-3-5-12(13)15(22)14(17(20)24)16(23)19-8-7-18-9-11-21/h3-6,18,21-22H,2,7-11H2,1H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.446 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -2.03443	SlogP: -0.6158	Reactive groups: 0

Topological Properties
Globularity: 0.031755	Sterimol/B1: 2.26059	Sterimol/B2: 3.00477	Sterimol/B3: 3.50438
Sterimol/B4: 9.37207	Sterimol/L: 17.294

Surface and Volume Properties
Accessible surface: 609.808	Positive charged surface: 457.24	Negative charged surface: 152.568	Volume: 322.875
Hydrophobic surface: 429.065	Hydrophilic surface: 180.743

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs00268878
ASINEX-ZINC02319140