MMsINC Database Search


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MMsINC code: MMs01474582

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NCc2ccccc2)=O)c1C

InChI:

InChI=1/C20H18N2O4/c1-14-18(19(22-26-14)16-10-6-3-7-11-16)20(24)25-13-17(23)21-12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8216 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.062	SlogP: 3.38962	Reactive groups: 0

Topological Properties
Globularity: 0.0291704	Sterimol/B1: 2.22162	Sterimol/B2: 3.48346	Sterimol/B3: 3.6292
Sterimol/B4: 10.3338	Sterimol/L: 17.8024

Surface and Volume Properties
Accessible surface: 640.037	Positive charged surface: 344.338	Negative charged surface: 295.699	Volume: 331.75
Hydrophobic surface: 525.157	Hydrophilic surface: 114.88

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.