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MMsINC code: MMs00925813

Type: Neutral
Formula: C₁₈H₂₂FN₃O₂

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)NC1CCCCCC1

InChI:

InChI=1/C18H22FN3O2/c19-15-10-6-5-9-14(15)18-21-17(24-22-18)12-11-16(23)20-13-7-3-1-2-4-8-13/h5-6,9-10,13H,1-4,7-8,11-12H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0525 kcal/mol

Physical Properties
Molecular Weight: 331.391 g/mol	logS: -5.55459	SlogP: 3.64727	Reactive groups: 0

Topological Properties
Globularity: 0.0370479	Sterimol/B1: 2.54306	Sterimol/B2: 3.06647	Sterimol/B3: 4.17624
Sterimol/B4: 5.65004	Sterimol/L: 19.8225

Surface and Volume Properties
Accessible surface: 602.922	Positive charged surface: 390.731	Negative charged surface: 212.191	Volume: 314.625
Hydrophobic surface: 519.57	Hydrophilic surface: 83.352

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.