MMsINC Database Search


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MMsINC code: MMs02210150

Type: Neutral
Formula: C₁₉H₁₅NO₂

SMILES:

O=C(\C=C\c1c2c(n(c1)C(=O)C)cccc2)c1ccccc1

InChI:

InChI=1/C19H15NO2/c1-14(21)20-13-16(17-9-5-6-10-18(17)20)11-12-19(22)15-7-3-2-4-8-15/h2-13H,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6489 kcal/mol

Physical Properties
Molecular Weight: 289.334 g/mol	logS: -4.54209	SlogP: 4.1975	Reactive groups: 1

Topological Properties
Globularity: 0.00272423	Sterimol/B1: 2.10503	Sterimol/B2: 2.33191	Sterimol/B3: 2.51256
Sterimol/B4: 8.63124	Sterimol/L: 16.4782

Surface and Volume Properties
Accessible surface: 542.688	Positive charged surface: 256.825	Negative charged surface: 280.298	Volume: 288.125
Hydrophobic surface: 459.033	Hydrophilic surface: 83.655

Pharmacophoric Properties
Hydrogen bond donors: 0	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.