MMsINC Database Search


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MMsINC code: MMs01973893

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1ccccc1/C(=N/NC(=O)c1cc(ccc1)C)/C

InChI:

InChI=1/C16H16N2O2/c1-11-6-5-7-13(10-11)16(20)18-17-12(2)14-8-3-4-9-15(14)19/h3-10,19H,1-2H3,(H,18,20)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.343 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.95628	SlogP: 2.85462	Reactive groups: 0

Topological Properties
Globularity: 0.00586296	Sterimol/B1: 2.45196	Sterimol/B2: 2.50755	Sterimol/B3: 2.96423
Sterimol/B4: 5.73975	Sterimol/L: 17.0788

Surface and Volume Properties
Accessible surface: 519.238	Positive charged surface: 294.131	Negative charged surface: 225.107	Volume: 268.25
Hydrophobic surface: 432.347	Hydrophilic surface: 86.891

Pharmacophoric Properties
Hydrogen bond donors: 2	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.