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MMsINC code: MMs02616967

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

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)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7449 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -1.83502	SlogP: 2.47837	Reactive groups: 0

Topological Properties
Globularity: 0.222602	Sterimol/B1: 2.65339	Sterimol/B2: 4.23469	Sterimol/B3: 5.2609
Sterimol/B4: 6.41434	Sterimol/L: 12.4675

Surface and Volume Properties
Accessible surface: 508.411	Positive charged surface: 363.375	Negative charged surface: 145.036	Volume: 294
Hydrophobic surface: 365.452	Hydrophilic surface: 142.959

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02616968
PEPTECH-ZINC04222931