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MMsINC code: MMs00480792

Type: Ionized
Formula: C₁₆H₂₂N₃O₄-

SMILES:

O(C(C)(C)C)C(=O)N1CCN(CC1C)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C16H23N3O4/c1-11-10-18(13-12(14(20)21)6-5-7-17-13)8-9-19(11)15(22)23-16(2,3)4/h5-7,11H,8-10H2,1-4H3,(H,20,21)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7773 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -2.19634	SlogP: 0.8907	Reactive groups: 0

Topological Properties
Globularity: 0.0658924	Sterimol/B1: 2.17583	Sterimol/B2: 3.15536	Sterimol/B3: 3.89702
Sterimol/B4: 7.79112	Sterimol/L: 15.9814

Surface and Volume Properties
Accessible surface: 558.794	Positive charged surface: 387.699	Negative charged surface: 171.095	Volume: 308.25
Hydrophobic surface: 395.637	Hydrophilic surface: 163.157

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs00480791
AURORAFEINCHEMIE-ZINC06744062