MMsINC Database Search


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MMsINC code: MMs00744068

Type: Neutral
Formula: C₂₂H₁₈FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1nc2c(n1CCOc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6958 kcal/mol

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

Topological Properties
Globularity: 0.0903618	Sterimol/B1: 2.41513	Sterimol/B2: 3.16691	Sterimol/B3: 4.78901
Sterimol/B4: 11.7644	Sterimol/L: 15.4273

Surface and Volume Properties
Accessible surface: 657.936	Positive charged surface: 351.815	Negative charged surface: 306.121	Volume: 355.125
Hydrophobic surface: 589.44	Hydrophilic surface: 68.496

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.