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MMsINC code: MMs02616968

Type: Ionized
Formula: C₁₆H₂₁N₂O₄-

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1(Cc1ccncc1)C(=O)[O-]

InChI:

InChI=1/C16H22N2O4/c1-15(2,3)22-14(21)18-10-4-7-16(18,13(19)20)11-12-5-8-17-9-6-12/h5-6,8-9H,4,7,10-11H2,1-3H3,(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)=58.0659 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -2.09547	SlogP: 1.14367	Reactive groups: 0

Topological Properties
Globularity: 0.219045	Sterimol/B1: 3.90592	Sterimol/B2: 3.92251	Sterimol/B3: 4.57403
Sterimol/B4: 6.86006	Sterimol/L: 12.4712

Surface and Volume Properties
Accessible surface: 516.02	Positive charged surface: 348.318	Negative charged surface: 167.702	Volume: 297.25
Hydrophobic surface: 378.178	Hydrophilic surface: 137.842

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:

MMs02616967
PEPTECH-ZINC04222931