MMsINC Database Search


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MMsINC code: MMs01860528

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂

SMILES:

Fc1ccccc1-c1nc(on1)-c1ccccc1C(=O)NCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8384 kcal/mol

Physical Properties
Molecular Weight: 339.37 g/mol	logS: -7.20943	SlogP: 3.9285	Reactive groups: 0

Topological Properties
Globularity: 0.039367	Sterimol/B1: 2.41531	Sterimol/B2: 3.17971	Sterimol/B3: 4.05046
Sterimol/B4: 9.69308	Sterimol/L: 16.8125

Surface and Volume Properties
Accessible surface: 597.529	Positive charged surface: 349.422	Negative charged surface: 248.107	Volume: 319.875
Hydrophobic surface: 482.672	Hydrophilic surface: 114.857

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.