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MMsINC code: MMs00484501

Type: Ionized
Formula: C₁₅H₂₄N₃O₄+

SMILES:

Oc1ccc(cc1)CC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-]

InChI:

InChI=1/C15H23N3O4/c16-8-2-1-3-12(17)14(20)18-13(15(21)22)9-10-4-6-11(19)7-5-10/h4-7,12-13,19H,1-3,8-9,16-17H2,(H,18,20)(H,21,22)/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0102 kcal/mol

Physical Properties
Molecular Weight: 310.374 g/mol	logS: -1.42607	SlogP: -2.80793	Reactive groups: 0

Topological Properties
Globularity: 0.067494	Sterimol/B1: 2.39605	Sterimol/B2: 4.48859	Sterimol/B3: 4.73415
Sterimol/B4: 6.44854	Sterimol/L: 16.3238

Surface and Volume Properties
Accessible surface: 573.398	Positive charged surface: 413.64	Negative charged surface: 159.758	Volume: 304.25
Hydrophobic surface: 291.371	Hydrophilic surface: 282.027

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 2
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00484500
BACHEM-ZINC02575122