MMsINC Database Search


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MMsINC code: MMs01198923

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(\C(=N/C(=O)c1ccccc1)\NCc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.504 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.85781	SlogP: 2.8854	Reactive groups: 0

Topological Properties
Globularity: 0.104769	Sterimol/B1: 2.4649	Sterimol/B2: 3.68085	Sterimol/B3: 3.80956
Sterimol/B4: 9.17384	Sterimol/L: 14.0199

Surface and Volume Properties
Accessible surface: 532.026	Positive charged surface: 331.71	Negative charged surface: 200.316	Volume: 269.625
Hydrophobic surface: 478.476	Hydrophilic surface: 53.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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.