MMsINC Database Search


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MMsINC code: MMs01671633

Type: Neutral
Formula: C₂₂H₁₈F₂N₂O₂

SMILES:

Fc1cc(F)ccc1C(=O)Nc1ccccc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C22H18F2N2O2/c23-16-10-11-17(19(24)14-16)22(28)26-20-9-5-4-8-18(20)21(27)25-13-12-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1295 kcal/mol

Physical Properties
Molecular Weight: 380.394 g/mol	logS: -5.92033	SlogP: 4.18957	Reactive groups: 0

Topological Properties
Globularity: 0.0452036	Sterimol/B1: 3.59254	Sterimol/B2: 3.62327	Sterimol/B3: 4.40282
Sterimol/B4: 9.20874	Sterimol/L: 17.2988

Surface and Volume Properties
Accessible surface: 652.961	Positive charged surface: 345.198	Negative charged surface: 307.763	Volume: 349.75
Hydrophobic surface: 592.432	Hydrophilic surface: 60.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.