MMsINC Database Search


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MMsINC code: MMs00491824

Type: Neutral
Formula: C₂₂H₁₅NO₂

SMILES:

O1C(=N\C(=C\c2ccc(cc2)-c2ccccc2)\C1=O)c1ccccc1

InChI:

InChI=1/C22H15NO2/c24-22-20(23-21(25-22)19-9-5-2-6-10-19)15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1-15H/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.138 kcal/mol

Physical Properties
Molecular Weight: 325.367 g/mol	logS: -7.48339	SlogP: 4.6981	Reactive groups: 0

Topological Properties
Globularity: 0.0119093	Sterimol/B1: 2.54289	Sterimol/B2: 2.89939	Sterimol/B3: 3.34284
Sterimol/B4: 5.51181	Sterimol/L: 20.3644

Surface and Volume Properties
Accessible surface: 581.462	Positive charged surface: 297.027	Negative charged surface: 274.832	Volume: 319.375
Hydrophobic surface: 516.497	Hydrophilic surface: 64.965

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.