MMsINC Database Search


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MMsINC code: MMs01522626

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(CC(=O)NCc1ccccc1OC)c1ccccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C23H22N2O4/c1-28-20-13-7-5-9-17(20)15-24-22(26)16-29-21-14-8-6-12-19(21)23(27)25-18-10-3-2-4-11-18/h2-14H,15-16H2,1H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.97 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.3961	SlogP: 3.9091	Reactive groups: 0

Topological Properties
Globularity: 0.0620669	Sterimol/B1: 2.39627	Sterimol/B2: 5.77194	Sterimol/B3: 7.12848
Sterimol/B4: 7.25706	Sterimol/L: 19.8242

Surface and Volume Properties
Accessible surface: 713.529	Positive charged surface: 455.017	Negative charged surface: 258.512	Volume: 378.375
Hydrophobic surface: 628.242	Hydrophilic surface: 85.287

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.