MMsINC Database Search


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MMsINC code: MMs00797526

Type: Neutral
Formula: C₂₁H₁₆N₂O₄

SMILES:

o1nc(OCC(=O)c2ccc(OC)cc2)c2ccc(nc12)-c1ccccc1

InChI:

InChI=1/C21H16N2O4/c1-25-16-9-7-15(8-10-16)19(24)13-26-21-17-11-12-18(22-20(17)27-23-21)14-5-3-2-4-6-14/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.821 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -6.29072	SlogP: 4.1601	Reactive groups: 0

Topological Properties
Globularity: 0.00209509	Sterimol/B1: 2.37518	Sterimol/B2: 2.37692	Sterimol/B3: 2.59605
Sterimol/B4: 5.76329	Sterimol/L: 22.7375

Surface and Volume Properties
Accessible surface: 636.436	Positive charged surface: 355.149	Negative charged surface: 270.119	Volume: 335.125
Hydrophobic surface: 518.975	Hydrophilic surface: 117.461

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.