MMsINC Database Search


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MMsINC code: MMs01116570

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

Oc1ccccc1C(=O)N\N=C(\C)/c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H16N2O2/c1-13(15-11-6-8-14-7-2-3-9-16(14)15)20-21-19(23)17-10-4-5-12-18(17)22/h2-12,22H,1H3,(H,21,23)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.117 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -5.36024	SlogP: 3.6994	Reactive groups: 0

Topological Properties
Globularity: 0.00372556	Sterimol/B1: 2.17522	Sterimol/B2: 2.37579	Sterimol/B3: 2.53514
Sterimol/B4: 8.04282	Sterimol/L: 16.5913

Surface and Volume Properties
Accessible surface: 547.249	Positive charged surface: 290.633	Negative charged surface: 246.384	Volume: 294.875
Hydrophobic surface: 463.035	Hydrophilic surface: 84.214

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.