MMsINC Database Search


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MMsINC code: MMs00508577

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

o1cccc1CN1C(C(C(=O)c2ccc(OC)cc2)C(=O)C1=O)c1cccnc1

InChI:

InChI=1/C22H18N2O5/c1-28-16-8-6-14(7-9-16)20(25)18-19(15-4-2-10-23-12-15)24(22(27)21(18)26)13-17-5-3-11-29-17/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)=89.8362 kcal/mol

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

Topological Properties
Globularity: 0.122274	Sterimol/B1: 4.31829	Sterimol/B2: 4.59678	Sterimol/B3: 5.47376
Sterimol/B4: 7.16461	Sterimol/L: 16.9295

Surface and Volume Properties
Accessible surface: 636.408	Positive charged surface: 363.723	Negative charged surface: 272.685	Volume: 357.75
Hydrophobic surface: 504.6	Hydrophilic surface: 131.808

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

MMs00508580
CHEMBLOCK-ZINC00718953