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MMsINC code: MMs01339950

Type: Tautomer
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1cc(N2C(=O)/C(/c3c(cccc3)C2=O)=C/Nc2ccc(cc2)C)ccc1OC

InChI:

InChI=1/C25H22N2O4/c1-16-8-10-17(11-9-16)26-15-21-19-6-4-5-7-20(19)24(28)27(25(21)29)18-12-13-22(30-2)23(14-18)31-3/h4-15,26H,1-3H3/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.357 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.20623	SlogP: 4.65222	Reactive groups: 0

Topological Properties
Globularity: 0.0657301	Sterimol/B1: 2.80297	Sterimol/B2: 3.86808	Sterimol/B3: 4.69985
Sterimol/B4: 9.69149	Sterimol/L: 19.3733

Surface and Volume Properties
Accessible surface: 695.961	Positive charged surface: 438.886	Negative charged surface: 257.075	Volume: 393.25
Hydrophobic surface: 618.028	Hydrophilic surface: 77.933

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01339949
ENAMINE-ZINC03266560