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MMsINC code: MMs03740387

Type: Neutral
Formula: C₂₅H₁₆N₂O₄

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)-c1nc2c(cccc2C)c(c1)C(O)=O

InChI:

InChI=1/C25H16N2O4/c1-14-5-4-8-17-20(25(30)31)13-21(26-22(14)17)15-9-11-16(12-10-15)27-23(28)18-6-2-3-7-19(18)24(27)29/h2-13H,1H3,(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.919 kcal/mol

Physical Properties
Molecular Weight: 408.413 g/mol	logS: -6.87218	SlogP: 4.70902	Reactive groups: 0

Topological Properties
Globularity: 0.00135746	Sterimol/B1: 2.09944	Sterimol/B2: 2.2324	Sterimol/B3: 2.51216
Sterimol/B4: 9.5876	Sterimol/L: 20.0836

Surface and Volume Properties
Accessible surface: 645.804	Positive charged surface: 332.091	Negative charged surface: 302.811	Volume: 371.625
Hydrophobic surface: 470.872	Hydrophilic surface: 174.932

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: 0

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Ions/Tautomers related molecules

MMs03740388
PUBCHEM-ZINC06451416