MMsINC Database Search


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MMsINC code: MMs01422731

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CNc2cc(ccc2)C(=O)C)cc1

InChI:

InChI=1/C23H22N2O3/c1-17(26)19-8-5-9-21(14-19)24-15-23(27)25-20-10-12-22(13-11-20)28-16-18-6-3-2-4-7-18/h2-14,24H,15-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.462 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.30832	SlogP: 4.7852	Reactive groups: 0

Topological Properties
Globularity: 0.0152984	Sterimol/B1: 3.08968	Sterimol/B2: 3.32464	Sterimol/B3: 3.33329
Sterimol/B4: 5.79215	Sterimol/L: 23.8906

Surface and Volume Properties
Accessible surface: 697.378	Positive charged surface: 407.777	Negative charged surface: 289.6	Volume: 371.125
Hydrophobic surface: 582.909	Hydrophilic surface: 114.469

Pharmacophoric Properties
Hydrogen bond donors: 2	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.