MMsINC Database Search


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MMsINC code: MMs01662555

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)/C(=N\NC(=O)c1ccc(O)cc1)/CC

InChI:

InChI=1/C18H20N2O4/c1-4-15(13-7-10-16(23-2)17(11-13)24-3)19-20-18(22)12-5-8-14(21)9-6-12/h5-11,21H,4H2,1-3H3,(H,20,22)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.911 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.78489	SlogP: 2.9535	Reactive groups: 0

Topological Properties
Globularity: 0.0157884	Sterimol/B1: 2.05144	Sterimol/B2: 2.5187	Sterimol/B3: 3.59982
Sterimol/B4: 8.7378	Sterimol/L: 19.2973

Surface and Volume Properties
Accessible surface: 616.618	Positive charged surface: 409.902	Negative charged surface: 206.716	Volume: 314.75
Hydrophobic surface: 473.924	Hydrophilic surface: 142.694

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.