MMsINC Database Search


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MMsINC code: MMs00197245

Type: Neutral
Formula: C₂₂H₁₈FN₃O₂

SMILES:

Fc1ccccc1C(=O)Nc1nc2c(n1CCOc1ccccc1)cccc2

InChI:

InChI=1/C22H18FN3O2/c23-18-11-5-4-10-17(18)21(27)25-22-24-19-12-6-7-13-20(19)26(22)14-15-28-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.728 kcal/mol

Physical Properties
Molecular Weight: 375.403 g/mol	logS: -6.41002	SlogP: 4.7731	Reactive groups: 0

Topological Properties
Globularity: 0.0901429	Sterimol/B1: 2.40559	Sterimol/B2: 3.1666	Sterimol/B3: 4.79068
Sterimol/B4: 11.7141	Sterimol/L: 15.4555

Surface and Volume Properties
Accessible surface: 655.211	Positive charged surface: 358.78	Negative charged surface: 296.431	Volume: 354.375
Hydrophobic surface: 589.236	Hydrophilic surface: 65.975

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.