MMsINC Database Search


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MMsINC code: MMs00085184

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

O1C(=N\C(=C/c2cc(ccc2)C)\C1=O)c1ccccc1C

InChI:

InChI=1/C18H15NO2/c1-12-6-5-8-14(10-12)11-16-18(20)21-17(19-16)15-9-4-3-7-13(15)2/h3-11H,1-2H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.633 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -6.00485	SlogP: 3.64794	Reactive groups: 0

Topological Properties
Globularity: 0.0106213	Sterimol/B1: 2.53394	Sterimol/B2: 2.65267	Sterimol/B3: 3.90148
Sterimol/B4: 6.55549	Sterimol/L: 15.7535

Surface and Volume Properties
Accessible surface: 508.682	Positive charged surface: 278.933	Negative charged surface: 229.749	Volume: 273.5
Hydrophobic surface: 432.017	Hydrophilic surface: 76.665

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.