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MMsINC code: MMs00202767

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)C(C)(C)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H20N2O3/c1-16(2,3)15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9442 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.49089	SlogP: 2.32587	Reactive groups: 0

Topological Properties
Globularity: 0.168308	Sterimol/B1: 2.164	Sterimol/B2: 3.13042	Sterimol/B3: 5.75498
Sterimol/B4: 7.60475	Sterimol/L: 13.4417

Surface and Volume Properties
Accessible surface: 520.564	Positive charged surface: 317.436	Negative charged surface: 199.724	Volume: 285.25
Hydrophobic surface: 328.638	Hydrophilic surface: 191.926

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00202768
ASINEX-ZINC00873438