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MMsINC code: MMs01039499

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

OC(=O)CCc1n(CC(=O)Nc2ccccc2C)c(cc1)-c1ccccc1

InChI:

InChI=1/C22H22N2O3/c1-16-7-5-6-10-19(16)23-21(25)15-24-18(12-14-22(26)27)11-13-20(24)17-8-3-2-4-9-17/h2-11,13H,12,14-15H2,1H3,(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9986 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.3399	SlogP: 4.38579	Reactive groups: 0

Topological Properties
Globularity: 0.15808	Sterimol/B1: 2.05912	Sterimol/B2: 4.7134	Sterimol/B3: 6.64278
Sterimol/B4: 8.19006	Sterimol/L: 14.5666

Surface and Volume Properties
Accessible surface: 632.537	Positive charged surface: 366.929	Negative charged surface: 265.608	Volume: 356.625
Hydrophobic surface: 511.795	Hydrophilic surface: 120.742

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

MMs01039500
CHEMDIV-ZINC06811729