MMsINC Database Search


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MMsINC code: MMs02007281

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C(C)c1ccc(NC(=O)Nc2ccccc2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6406 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.72479	SlogP: 3.84162	Reactive groups: 0

Topological Properties
Globularity: 0.0172142	Sterimol/B1: 1.969	Sterimol/B2: 2.4153	Sterimol/B3: 2.92332
Sterimol/B4: 6.81813	Sterimol/L: 16.6749

Surface and Volume Properties
Accessible surface: 514.112	Positive charged surface: 296.6	Negative charged surface: 217.512	Volume: 264.25
Hydrophobic surface: 422.822	Hydrophilic surface: 91.29

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.