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MMsINC code: MMs02067052

Type: Ionized
Formula: C₁₇H₂₆N₃O₄+

SMILES:

O1CC[NH+](CC1)CCC[NH2+]C(CC(=O)Nc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C17H25N3O4/c21-16(19-14-5-2-1-3-6-14)13-15(17(22)23)18-7-4-8-20-9-11-24-12-10-20/h1-3,5-6,15,18H,4,7-13H2,(H,19,21)(H,22,23)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5756 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -1.83448	SlogP: -2.9977	Reactive groups: 0

Topological Properties
Globularity: 0.0270725	Sterimol/B1: 2.61142	Sterimol/B2: 2.95865	Sterimol/B3: 3.51425
Sterimol/B4: 9.41738	Sterimol/L: 19.3868

Surface and Volume Properties
Accessible surface: 627.022	Positive charged surface: 441.686	Negative charged surface: 185.336	Volume: 332.125
Hydrophobic surface: 470.106	Hydrophilic surface: 156.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 2
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:

MMs02067051
IFLAB-ZINC04939459