MMsINC Database Search


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MMsINC code: MMs01674345

Type: Neutral
Formula: C₂₂H₁₇F₃N₂O₃

SMILES:

Fc1c(F)c(F)ccc1NC(=O)CNC(=O)c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C22H17F3N2O3/c23-17-10-11-18(21(25)20(17)24)27-19(28)12-26-22(29)15-6-8-16(9-7-15)30-13-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.467 kcal/mol

Physical Properties
Molecular Weight: 414.383 g/mol	logS: -6.23066	SlogP: 4.3178	Reactive groups: 0

Topological Properties
Globularity: 0.022108	Sterimol/B1: 3.61343	Sterimol/B2: 3.67273	Sterimol/B3: 3.75775
Sterimol/B4: 6.79059	Sterimol/L: 22.5402

Surface and Volume Properties
Accessible surface: 690.118	Positive charged surface: 353.492	Negative charged surface: 336.626	Volume: 360.125
Hydrophobic surface: 590.44	Hydrophilic surface: 99.678

Pharmacophoric Properties
Hydrogen bond donors: 2	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.