MMsINC Database Search


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MMsINC code: MMs03280989

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O(C)c1cc2c(nc(C)c(CN(C(=O)C)C(=O)C)c2O)cc1

InChI:

InChI=1/C16H18N2O4/c1-9-14(8-18(10(2)19)11(3)20)16(21)13-7-12(22-4)5-6-15(13)17-9/h5-7H,8H2,1-4H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.435 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.41741	SlogP: 2.41882	Reactive groups: 0

Topological Properties
Globularity: 0.0831182	Sterimol/B1: 2.15823	Sterimol/B2: 3.49506	Sterimol/B3: 3.92429
Sterimol/B4: 7.12278	Sterimol/L: 15.5047

Surface and Volume Properties
Accessible surface: 504.128	Positive charged surface: 335.582	Negative charged surface: 163.267	Volume: 279.875
Hydrophobic surface: 397.997	Hydrophilic surface: 106.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.