MMsINC Database Search


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MMsINC code: MMs00291363

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

O=C1c2c(ccc(C(=O)Nc3ccccc3C)c2N)C(=O)c2c1cccc2

InChI:

InChI=1/C22H16N2O3/c1-12-6-2-5-9-17(12)24-22(27)16-11-10-15-18(19(16)23)21(26)14-8-4-3-7-13(14)20(15)25/h2-11H,23H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.887 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -5.73634	SlogP: 3.60492	Reactive groups: 0

Topological Properties
Globularity: 0.0149086	Sterimol/B1: 2.31931	Sterimol/B2: 2.45754	Sterimol/B3: 3.62313
Sterimol/B4: 6.39796	Sterimol/L: 18.8037

Surface and Volume Properties
Accessible surface: 586.879	Positive charged surface: 338.595	Negative charged surface: 248.284	Volume: 332.625
Hydrophobic surface: 458.172	Hydrophilic surface: 128.707

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.