MMsINC Database Search


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MMsINC code: MMs02596650

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(C)c1ccccc1NC(=O)c1ccc(OCC(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C23H22N2O4/c1-28-21-10-6-5-9-20(21)25-23(27)18-11-13-19(14-12-18)29-16-22(26)24-15-17-7-3-2-4-8-17/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)=115.187 kcal/mol

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

Topological Properties
Globularity: 0.0207742	Sterimol/B1: 2.21927	Sterimol/B2: 2.8606	Sterimol/B3: 4.66122
Sterimol/B4: 9.14432	Sterimol/L: 21.9677

Surface and Volume Properties
Accessible surface: 716.816	Positive charged surface: 447.619	Negative charged surface: 269.197	Volume: 378.375
Hydrophobic surface: 613.252	Hydrophilic surface: 103.564

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.