MMsINC Database Search


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MMsINC code: MMs01720507

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O=C1N(COC(=O)CCc2c3c([nH]c2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C20H16N2O4/c23-18(10-9-13-11-21-17-8-4-3-5-14(13)17)26-12-22-19(24)15-6-1-2-7-16(15)20(22)25/h1-8,11,21H,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3892 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -4.04959	SlogP: 2.89737	Reactive groups: 1

Topological Properties
Globularity: 0.0574594	Sterimol/B1: 2.43222	Sterimol/B2: 3.45005	Sterimol/B3: 4.30579
Sterimol/B4: 7.62115	Sterimol/L: 16.7341

Surface and Volume Properties
Accessible surface: 601.466	Positive charged surface: 347.088	Negative charged surface: 249.659	Volume: 319.5
Hydrophobic surface: 443.215	Hydrophilic surface: 158.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.