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MMsINC code: MMs00786656

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

OC(=O)CCc1n(CC(=O)Nc2ccccc2)c(cc1)-c1ccccc1

InChI:

InChI=1/C21H20N2O3/c24-20(22-17-9-5-2-6-10-17)15-23-18(12-14-21(25)26)11-13-19(23)16-7-3-1-4-8-16/h1-11,13H,12,14-15H2,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4978 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.17943	SlogP: 4.07737	Reactive groups: 0

Topological Properties
Globularity: 0.139915	Sterimol/B1: 2.43618	Sterimol/B2: 2.50526	Sterimol/B3: 4.77217
Sterimol/B4: 12.7219	Sterimol/L: 14.0461

Surface and Volume Properties
Accessible surface: 620.954	Positive charged surface: 350.797	Negative charged surface: 270.158	Volume: 339.25
Hydrophobic surface: 491.196	Hydrophilic surface: 129.758

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00786657
CHEMBRIDGE-ZINC04784040