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MMsINC code: MMs01288595

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)NN\C(=C/C)\c1ccccc1

InChI:

InChI=1/C16H16N2O2/c1-2-15(12-6-4-3-5-7-12)17-18-16(20)13-8-10-14(19)11-9-13/h2-11,17,19H,1H3,(H,18,20)/b15-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.895 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.21298	SlogP: 2.6876	Reactive groups: 0

Topological Properties
Globularity: 0.00467104	Sterimol/B1: 2.38185	Sterimol/B2: 2.49197	Sterimol/B3: 2.57076
Sterimol/B4: 6.38479	Sterimol/L: 17.0755

Surface and Volume Properties
Accessible surface: 502.982	Positive charged surface: 275.224	Negative charged surface: 227.757	Volume: 263.125
Hydrophobic surface: 387.189	Hydrophilic surface: 115.793

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.