MMsINC Database Search


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MMsINC code: MMs00826504

Type: Neutral
Formula: C₂₄H₁₆FN₃O

SMILES:

Fc1cc2c(NC(=O)C2(c2c3c([nH]c2)cccc3)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C24H16FN3O/c25-14-9-10-22-17(11-14)24(23(29)28-22,18-12-26-20-7-3-1-5-15(18)20)19-13-27-21-8-4-2-6-16(19)21/h1-13,26-27H,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.504 kcal/mol

Physical Properties
Molecular Weight: 381.41 g/mol	logS: -5.93054	SlogP: 5.0748	Reactive groups: 0

Topological Properties
Globularity: 0.193359	Sterimol/B1: 3.68905	Sterimol/B2: 3.73099	Sterimol/B3: 4.82116
Sterimol/B4: 8.20542	Sterimol/L: 13.7728

Surface and Volume Properties
Accessible surface: 581.266	Positive charged surface: 309.998	Negative charged surface: 267.29	Volume: 348.25
Hydrophobic surface: 451.05	Hydrophilic surface: 130.216

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.