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MMsINC code: MMs01561369

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(CC)c1ccc(N2C(=O)/C(/c3c(cccc3)C2=O)=C/Nc2ccc(O)cc2)cc1

InChI:

InChI=1/C24H20N2O4/c1-2-30-19-13-9-17(10-14-19)26-23(28)21-6-4-3-5-20(21)22(24(26)29)15-25-16-7-11-18(27)12-8-16/h3-15,25,27H,2H2,1H3/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.571 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -5.64719	SlogP: 4.4309	Reactive groups: 0

Topological Properties
Globularity: 0.0285272	Sterimol/B1: 2.80592	Sterimol/B2: 4.17534	Sterimol/B3: 4.21882
Sterimol/B4: 10.116	Sterimol/L: 19.1369

Surface and Volume Properties
Accessible surface: 676.358	Positive charged surface: 385.734	Negative charged surface: 290.624	Volume: 377.5
Hydrophobic surface: 542.423	Hydrophilic surface: 133.935

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01561370
ENAMINE-ZINC04871959