MMsINC Database Search


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MMsINC code: MMs00491431

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

Oc1c(cccc1O)\C=N\NC(=O)CCc1ccccc1

InChI:

InChI=1/C16H16N2O3/c19-14-8-4-7-13(16(14)21)11-17-18-15(20)10-9-12-5-2-1-3-6-12/h1-8,11,19,21H,9-10H2,(H,18,20)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1918 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.75764	SlogP: 2.18067	Reactive groups: 0

Topological Properties
Globularity: 0.0328232	Sterimol/B1: 3.61426	Sterimol/B2: 3.64931	Sterimol/B3: 3.79413
Sterimol/B4: 4.57196	Sterimol/L: 18.795

Surface and Volume Properties
Accessible surface: 556.13	Positive charged surface: 347.915	Negative charged surface: 208.215	Volume: 274.625
Hydrophobic surface: 397.388	Hydrophilic surface: 158.742

Pharmacophoric Properties
Hydrogen bond donors: 3	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.