MMsINC Database Search


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MMsINC code: MMs00120803

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2cc(ccc2)C)c1C

InChI:

InChI=1/C18H16N2O2/c1-12-7-6-10-15(11-12)19-18(21)16-13(2)22-20-17(16)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2748 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -5.18371	SlogP: 4.21074	Reactive groups: 0

Topological Properties
Globularity: 0.0756286	Sterimol/B1: 2.33683	Sterimol/B2: 4.65	Sterimol/B3: 5.32425
Sterimol/B4: 6.82074	Sterimol/L: 14.9009

Surface and Volume Properties
Accessible surface: 532.355	Positive charged surface: 281.566	Negative charged surface: 250.788	Volume: 288.5
Hydrophobic surface: 471.636	Hydrophilic surface: 60.719

Pharmacophoric Properties
Hydrogen bond donors: 1	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.