MMsINC Database Search


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MMsINC code: MMs01849430

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

O(c1ccc(OC)cc1)c1nc(nc2c1cccc2)-c1cccc(OC)c1O

InChI:

InChI=1/C22H18N2O4/c1-26-14-10-12-15(13-11-14)28-22-16-6-3-4-8-18(16)23-21(24-22)17-7-5-9-19(27-2)20(17)25/h3-13,25H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.385 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -6.65286	SlogP: 4.8119	Reactive groups: 0

Topological Properties
Globularity: 0.15789	Sterimol/B1: 2.51478	Sterimol/B2: 2.51774	Sterimol/B3: 5.68058
Sterimol/B4: 12.5639	Sterimol/L: 13.8064

Surface and Volume Properties
Accessible surface: 645.865	Positive charged surface: 422.006	Negative charged surface: 216.404	Volume: 350
Hydrophobic surface: 566.415	Hydrophilic surface: 79.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.