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MMsINC code: MMs03478505

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1)C1N(Cc2ccccc2)C(=O)C(O)=C1C(=O)c1ccncc1

InChI:

InChI=1/C24H20N2O4/c1-30-19-9-7-17(8-10-19)21-20(22(27)18-11-13-25-14-12-18)23(28)24(29)26(21)15-16-5-3-2-4-6-16/h2-14,21,28H,15H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9849 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -4.42274	SlogP: 4.2306	Reactive groups: 1

Topological Properties
Globularity: 0.277803	Sterimol/B1: 2.38207	Sterimol/B2: 4.00567	Sterimol/B3: 6.36127
Sterimol/B4: 10.5615	Sterimol/L: 15.674

Surface and Volume Properties
Accessible surface: 653.445	Positive charged surface: 417.262	Negative charged surface: 236.182	Volume: 381.75
Hydrophobic surface: 519.855	Hydrophilic surface: 133.59

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03478507
PUBCHEM-ZINC05986281