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MMsINC code: MMs02616953

Type: Ionized
Formula: C₁₆H₂₁N₂O₄-

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1(Cc1ncccc1)C(=O)[O-]

InChI:

InChI=1/C16H22N2O4/c1-15(2,3)22-14(21)18-10-6-8-16(18,13(19)20)11-12-7-4-5-9-17-12/h4-5,7,9H,6,8,10-11H2,1-3H3,(H,19,20)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9971 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -2.24839	SlogP: 1.14367	Reactive groups: 0

Topological Properties
Globularity: 0.199962	Sterimol/B1: 3.29281	Sterimol/B2: 4.84084	Sterimol/B3: 5.05019
Sterimol/B4: 6.23204	Sterimol/L: 13.2298

Surface and Volume Properties
Accessible surface: 519.633	Positive charged surface: 337.817	Negative charged surface: 181.817	Volume: 298
Hydrophobic surface: 391.769	Hydrophilic surface: 127.864

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:

MMs02616952
PEPTECH-ZINC04222921