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MMsINC code: MMs02616956

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4963 kcal/mol

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

Topological Properties
Globularity: 0.113035	Sterimol/B1: 2.24597	Sterimol/B2: 2.50359	Sterimol/B3: 5.86161
Sterimol/B4: 6.89228	Sterimol/L: 15.817

Surface and Volume Properties
Accessible surface: 541.773	Positive charged surface: 365.124	Negative charged surface: 176.649	Volume: 298.5
Hydrophobic surface: 419.1	Hydrophilic surface: 122.673

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:

MMs02616955
PEPTECH-ZINC04222923