MMsINC Database Search


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MMsINC code: MMs02671657

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C(CC)c1ccc(NC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C16H16N2O2/c1-2-15(19)12-8-10-14(11-9-12)18-16(20)17-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2318 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.76609	SlogP: 3.9233	Reactive groups: 0

Topological Properties
Globularity: 0.0297709	Sterimol/B1: 2.96649	Sterimol/B2: 3.12102	Sterimol/B3: 3.16767
Sterimol/B4: 4.77371	Sterimol/L: 18.0367

Surface and Volume Properties
Accessible surface: 526.064	Positive charged surface: 317.233	Negative charged surface: 208.831	Volume: 266.625
Hydrophobic surface: 411.875	Hydrophilic surface: 114.189

Pharmacophoric Properties
Hydrogen bond donors: 2	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.