MMsINC Database Search


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MMsINC code: MMs00643141

Type: Neutral
Formula: C₂₄H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nn(cc1C(=O)NCC(=O)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H18FN3O2/c25-19-13-11-18(12-14-19)23-21(16-28(27-23)20-9-5-2-6-10-20)24(30)26-15-22(29)17-7-3-1-4-8-17/h1-14,16H,15H2,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.538 kcal/mol

Physical Properties
Molecular Weight: 399.425 g/mol	logS: -6.47433	SlogP: 4.2911	Reactive groups: 0

Topological Properties
Globularity: 0.0101253	Sterimol/B1: 2.64961	Sterimol/B2: 2.90652	Sterimol/B3: 6.13523
Sterimol/B4: 9.02015	Sterimol/L: 18.9448

Surface and Volume Properties
Accessible surface: 685.672	Positive charged surface: 338.21	Negative charged surface: 347.462	Volume: 375.375
Hydrophobic surface: 593.009	Hydrophilic surface: 92.663

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.