MMsINC Database Search


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MMsINC code: MMs03334752

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

O(c1ccc(cc1)-c1n(nc(c1)C(O)=O)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H16N2O3/c25-22(26)20-15-21(24(23-20)17-7-3-1-4-8-17)16-11-13-19(14-12-16)27-18-9-5-2-6-10-18/h1-15H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.533 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -5.839	SlogP: 5.0298	Reactive groups: 0

Topological Properties
Globularity: 0.0739656	Sterimol/B1: 2.52044	Sterimol/B2: 3.87247	Sterimol/B3: 3.93453
Sterimol/B4: 9.54556	Sterimol/L: 17.5674

Surface and Volume Properties
Accessible surface: 607.001	Positive charged surface: 319.919	Negative charged surface: 287.082	Volume: 335.375
Hydrophobic surface: 478.565	Hydrophilic surface: 128.436

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03334753
PUBCHEM-ZINC05648038