MMsINC Database Search


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MMsINC code: MMs03532742

Type: Tautomer
Formula: C₂₃H₁₈N₂O₄

SMILES:

Oc1cc(ccc1)C\1N(Cc2ccccc2)C(=O)C(=O)/C/1=C(\O)/c1ccncc1

InChI:

InChI=1/C23H18N2O4/c26-18-8-4-7-17(13-18)20-19(21(27)16-9-11-24-12-10-16)22(28)23(29)25(20)14-15-5-2-1-3-6-15/h1-13,20,26-27H,14H2/b21-19+/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9766 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -4.01041	SlogP: 3.771	Reactive groups: 1

Topological Properties
Globularity: 0.209512	Sterimol/B1: 2.84293	Sterimol/B2: 2.96562	Sterimol/B3: 5.41986
Sterimol/B4: 8.87241	Sterimol/L: 15.0057

Surface and Volume Properties
Accessible surface: 616.676	Positive charged surface: 385.491	Negative charged surface: 231.185	Volume: 363
Hydrophobic surface: 457.238	Hydrophilic surface: 159.438

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs03532740
PUBCHEM-ZINC06080089