MMsINC Database Search


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MMsINC code: MMs03117188

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\NC(=O)C

InChI:

InChI=1/C16H16N2O2/c1-13(19)18-17-11-14-7-9-16(10-8-14)20-12-15-5-3-2-4-6-15/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)=80.8247 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.59589	SlogP: 3.002	Reactive groups: 0

Topological Properties
Globularity: 0.0309801	Sterimol/B1: 2.92289	Sterimol/B2: 3.61739	Sterimol/B3: 3.61826
Sterimol/B4: 5.55764	Sterimol/L: 19.3186

Surface and Volume Properties
Accessible surface: 547.462	Positive charged surface: 324.204	Negative charged surface: 223.258	Volume: 269.75
Hydrophobic surface: 449.89	Hydrophilic surface: 97.572

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.