MMsINC Database Search


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MMsINC code: MMs00168563

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

o1cccc1C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C22H18N2O5/c1-28-16-7-2-6-15(11-16)20(25)18-19(17-8-4-10-29-17)24(22(27)21(18)26)13-14-5-3-9-23-12-14/h2-12,18-19H,13H2,1H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0719 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -4.07265	SlogP: 3.1968	Reactive groups: 0

Topological Properties
Globularity: 0.127361	Sterimol/B1: 3.32553	Sterimol/B2: 4.33932	Sterimol/B3: 5.68582
Sterimol/B4: 8.44081	Sterimol/L: 15.7581

Surface and Volume Properties
Accessible surface: 636.845	Positive charged surface: 378.275	Negative charged surface: 258.57	Volume: 356.625
Hydrophobic surface: 504.561	Hydrophilic surface: 132.284

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

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

MMs00168565 ASINEX-ZINC00797952	MMs00168567 ASINEX-ZINC00797952	MMs00168564 ASINEX-ZINC00797952
MMs00168566 ASINEX-ZINC00797952