MMsINC Database Search


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MMsINC code: MMs00997368

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3ccc(OC)cc3)cc1O)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.104 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -6.83289	SlogP: 4.76972	Reactive groups: 0

Topological Properties
Globularity: 0.00778967	Sterimol/B1: 2.68351	Sterimol/B2: 2.82257	Sterimol/B3: 3.14327
Sterimol/B4: 5.78889	Sterimol/L: 23.0926

Surface and Volume Properties
Accessible surface: 656.546	Positive charged surface: 408.336	Negative charged surface: 248.21	Volume: 350.75
Hydrophobic surface: 531.967	Hydrophilic surface: 124.579

Pharmacophoric Properties
Hydrogen bond donors: 2	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.