MMsINC Database Search


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MMsINC code: MMs00717684

Type: Neutral
Formula: C₂₄H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(cc1)C(=O)C)-c1ccccc1

InChI:

InChI=1/C24H18FN3O2/c1-16(29)17-9-13-20(14-10-17)26-24(30)22-15-28(21-5-3-2-4-6-21)27-23(22)18-7-11-19(25)12-8-18/h2-15H,1H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.748 kcal/mol

Physical Properties
Molecular Weight: 399.425 g/mol	logS: -6.51121	SlogP: 5.1333	Reactive groups: 0

Topological Properties
Globularity: 0.0185524	Sterimol/B1: 2.55355	Sterimol/B2: 3.46882	Sterimol/B3: 5.36086
Sterimol/B4: 8.56729	Sterimol/L: 19.2239

Surface and Volume Properties
Accessible surface: 674.445	Positive charged surface: 341.305	Negative charged surface: 333.14	Volume: 375.75
Hydrophobic surface: 581.953	Hydrophilic surface: 92.492

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.