MMsINC Database Search


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MMsINC code: MMs00141362

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2ccc(OC(C)C)cc2)c1C

InChI:

InChI=1/C20H20N2O3/c1-13(2)24-17-11-9-16(10-12-17)21-20(23)18-14(3)25-22-19(18)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.26 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.41459	SlogP: 4.68952	Reactive groups: 0

Topological Properties
Globularity: 0.0524589	Sterimol/B1: 2.22818	Sterimol/B2: 3.13458	Sterimol/B3: 3.71876
Sterimol/B4: 10.3258	Sterimol/L: 16.2276

Surface and Volume Properties
Accessible surface: 611.725	Positive charged surface: 336.962	Negative charged surface: 274.763	Volume: 329.375
Hydrophobic surface: 500.801	Hydrophilic surface: 110.924

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.