MMsINC Database Search


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MMsINC code: MMs00822314

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)/C(=N\NC(=O)c1ccccc1O)/C

InChI:

InChI=1/C17H18N2O4/c1-11(12-8-9-15(22-2)16(10-12)23-3)18-19-17(21)13-6-4-5-7-14(13)20/h4-10,20H,1-3H3,(H,19,21)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.722 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.58312	SlogP: 2.5634	Reactive groups: 0

Topological Properties
Globularity: 0.00673581	Sterimol/B1: 2.08465	Sterimol/B2: 2.46419	Sterimol/B3: 2.5175
Sterimol/B4: 8.25979	Sterimol/L: 18.7273

Surface and Volume Properties
Accessible surface: 577.671	Positive charged surface: 387.132	Negative charged surface: 190.539	Volume: 299.875
Hydrophobic surface: 466.076	Hydrophilic surface: 111.595

Pharmacophoric Properties
Hydrogen bond donors: 2	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.