MMsINC Database Search


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MMsINC code: MMs01227479

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CC(=O)N\N=C\c1ccccc1)c1ccccc1C

InChI:

InChI=1/C16H16N2O2/c1-13-7-5-6-10-15(13)20-12-16(19)18-17-11-14-8-3-2-4-9-14/h2-11H,12H2,1H3,(H,18,19)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3824 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.77544	SlogP: 2.52412	Reactive groups: 0

Topological Properties
Globularity: 0.00368714	Sterimol/B1: 2.03541	Sterimol/B2: 2.37786	Sterimol/B3: 2.51226
Sterimol/B4: 6.70707	Sterimol/L: 18.5778

Surface and Volume Properties
Accessible surface: 547.334	Positive charged surface: 327.549	Negative charged surface: 219.785	Volume: 268.875
Hydrophobic surface: 460.679	Hydrophilic surface: 86.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.