MMsINC Database Search


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MMsINC code: MMs01523654

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O(c1ccc(cc1)C)c1ccc(NC(=O)c2ccncc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9191 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.35336	SlogP: 4.43462	Reactive groups: 0

Topological Properties
Globularity: 0.0595745	Sterimol/B1: 2.12096	Sterimol/B2: 3.22322	Sterimol/B3: 4.35311
Sterimol/B4: 5.86525	Sterimol/L: 18.0666

Surface and Volume Properties
Accessible surface: 562.634	Positive charged surface: 350.271	Negative charged surface: 212.363	Volume: 300.25
Hydrophobic surface: 508.592	Hydrophilic surface: 54.042

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.