MMsINC Database Search


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MMsINC code: MMs03770732

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

Oc1ccc(cc1/C(=N/O)/CCCC\C(=N\O)\c1cc(ccc1O)C)C

InChI:

InChI=1/C20H24N2O4/c1-13-7-9-19(23)15(11-13)17(21-25)5-3-4-6-18(22-26)16-12-14(2)8-10-20(16)24/h7-12,23-26H,3-6H2,1-2H3/b21-17-,22-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.171 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -3.8108	SlogP: 4.33184	Reactive groups: 0

Topological Properties
Globularity: 0.066112	Sterimol/B1: 2.19847	Sterimol/B2: 4.12064	Sterimol/B3: 4.38547
Sterimol/B4: 9.09745	Sterimol/L: 18.5416

Surface and Volume Properties
Accessible surface: 666.769	Positive charged surface: 442.598	Negative charged surface: 224.171	Volume: 349.875
Hydrophobic surface: 460.574	Hydrophilic surface: 206.195

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.