MMsINC Database Search


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MMsINC code: MMs00662152

Type: Neutral
Formula: C₂₃H₂₀FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1nc2c(n1CCOc1cc(ccc1)C)cccc2

InChI:

InChI=1/C23H20FN3O2/c1-16-6-4-9-19(14-16)29-13-12-27-21-11-3-2-10-20(21)25-23(27)26-22(28)17-7-5-8-18(24)15-17/h2-11,14-15H,12-13H2,1H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4653 kcal/mol

Physical Properties
Molecular Weight: 389.43 g/mol	logS: -6.88394	SlogP: 5.08152	Reactive groups: 0

Topological Properties
Globularity: 0.0773368	Sterimol/B1: 3.02345	Sterimol/B2: 5.09524	Sterimol/B3: 5.52124
Sterimol/B4: 10.0394	Sterimol/L: 16.5849

Surface and Volume Properties
Accessible surface: 690.545	Positive charged surface: 377.765	Negative charged surface: 312.78	Volume: 367.625
Hydrophobic surface: 622.535	Hydrophilic surface: 68.01

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.