MMsINC Database Search


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MMsINC code: MMs01629019

Type: Neutral
Formula: C₂₂H₁₈F₂N₂O₂

SMILES:

Fc1cc(F)ccc1C(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C22H18F2N2O2/c1-14(15-7-3-2-4-8-15)25-22(28)18-9-5-6-10-20(18)26-21(27)17-12-11-16(23)13-19(17)24/h2-14H,1H3,(H,25,28)(H,26,27)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.34 kcal/mol

Physical Properties
Molecular Weight: 380.394 g/mol	logS: -6.18607	SlogP: 4.8036	Reactive groups: 0

Topological Properties
Globularity: 0.043449	Sterimol/B1: 2.17143	Sterimol/B2: 3.6167	Sterimol/B3: 4.88521
Sterimol/B4: 8.24166	Sterimol/L: 18.1715

Surface and Volume Properties
Accessible surface: 639.403	Positive charged surface: 326.575	Negative charged surface: 312.828	Volume: 350
Hydrophobic surface: 571.118	Hydrophilic surface: 68.285

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.