MMsINC Database Search


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MMsINC code: MMs02755445

Type: Neutral
Formula: C₂₀H₁₆FN₃O₂

SMILES:

Fc1ccccc1C(=O)Nc1cc(ccc1)C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C20H16FN3O2/c1-13-9-10-22-18(11-13)24-19(25)14-5-4-6-15(12-14)23-20(26)16-7-2-3-8-17(16)21/h2-12H,1H3,(H,23,26)(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1382 kcal/mol

Physical Properties
Molecular Weight: 349.365 g/mol	logS: -5.14688	SlogP: 4.03372	Reactive groups: 0

Topological Properties
Globularity: 0.00872517	Sterimol/B1: 2.66567	Sterimol/B2: 2.67552	Sterimol/B3: 4.78469
Sterimol/B4: 6.03708	Sterimol/L: 19.9686

Surface and Volume Properties
Accessible surface: 607.874	Positive charged surface: 347.645	Negative charged surface: 260.229	Volume: 324.75
Hydrophobic surface: 519.88	Hydrophilic surface: 87.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.