MMsINC Database Search


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MMsINC code: MMs03098373

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C(C)C)c1ccc(cc1)\C=N\NC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C21H20N2O3/c1-14(2)26-18-9-7-15(8-10-18)13-22-23-21(25)19-11-16-5-3-4-6-17(16)12-20(19)24/h3-14,24H,1-2H3,(H,23,25)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.551 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.75888	SlogP: 4.0965	Reactive groups: 0

Topological Properties
Globularity: 0.00944013	Sterimol/B1: 2.43347	Sterimol/B2: 4.09448	Sterimol/B3: 4.72454
Sterimol/B4: 4.99369	Sterimol/L: 21.3581

Surface and Volume Properties
Accessible surface: 652.649	Positive charged surface: 389.273	Negative charged surface: 251.719	Volume: 341.5
Hydrophobic surface: 493.17	Hydrophilic surface: 159.479

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.