MMsINC Database Search


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MMsINC code: MMs00852592

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C19H18FN3O2/c1-2-13-7-9-14(10-8-13)21-17(24)11-12-18-22-19(23-25-18)15-5-3-4-6-16(15)20/h3-10H,2,11-12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7984 kcal/mol

Physical Properties
Molecular Weight: 339.37 g/mol	logS: -6.38123	SlogP: 4.00934	Reactive groups: 0

Topological Properties
Globularity: 0.0268151	Sterimol/B1: 3.00775	Sterimol/B2: 3.17055	Sterimol/B3: 3.80176
Sterimol/B4: 5.31247	Sterimol/L: 21.2537

Surface and Volume Properties
Accessible surface: 628.558	Positive charged surface: 373.41	Negative charged surface: 255.148	Volume: 318.625
Hydrophobic surface: 514.699	Hydrophilic surface: 113.859

Pharmacophoric Properties
Hydrogen bond donors: 1	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.