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MMsINC code: MMs01117941

Type: Neutral
Formula: C₂₄H₁₄N₂O₄

SMILES:

O=C1N(C(=O)c2c1cccc2)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C24H14N2O4/c27-22-17-9-1-2-10-18(17)23(28)26(22)15-7-5-6-14(12-15)21-13-19(24(29)30)16-8-3-4-11-20(16)25-21/h1-13H,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.37 kcal/mol

Physical Properties
Molecular Weight: 394.386 g/mol	logS: -6.71171	SlogP: 4.4006	Reactive groups: 0

Topological Properties
Globularity: 0.000461603	Sterimol/B1: 2.19017	Sterimol/B2: 2.22936	Sterimol/B3: 3.18762
Sterimol/B4: 8.94785	Sterimol/L: 18.2721

Surface and Volume Properties
Accessible surface: 621.164	Positive charged surface: 310.975	Negative charged surface: 299.353	Volume: 355.25
Hydrophobic surface: 448.547	Hydrophilic surface: 172.617

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01117942
CHEMSTAR-ZINC04554355