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MMsINC code: MMs03111650

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)NC1CC1

InChI:

InChI=1/C16H18N2O3/c19-15(18-12-6-7-12)10-21-16(20)8-5-11-9-17-14-4-2-1-3-13(11)14/h1-4,9,12,17H,5-8,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3471 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.72485	SlogP: 1.92227	Reactive groups: 1

Topological Properties
Globularity: 0.034259	Sterimol/B1: 2.51279	Sterimol/B2: 3.22527	Sterimol/B3: 3.44858
Sterimol/B4: 6.87267	Sterimol/L: 18.3175

Surface and Volume Properties
Accessible surface: 574.4	Positive charged surface: 359.445	Negative charged surface: 210.236	Volume: 280.5
Hydrophobic surface: 389.88	Hydrophilic surface: 184.52

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.