MMsINC Database Search


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MMsINC code: MMs03881425

Type: Neutral
Formula: C₁₈H₁₈F₂N₂O₃

SMILES:

Fc1ccc(cc1)C(=O)N(CCNC(=O)c1ccc(F)cc1)CCO

InChI:

InChI=1/C18H18F2N2O3/c19-15-5-1-13(2-6-15)17(24)21-9-10-22(11-12-23)18(25)14-3-7-16(20)8-4-14/h1-8,23H,9-12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.466 kcal/mol

Physical Properties
Molecular Weight: 348.349 g/mol	logS: -3.75291	SlogP: 1.8293	Reactive groups: 0

Topological Properties
Globularity: 0.0898938	Sterimol/B1: 2.71033	Sterimol/B2: 4.63953	Sterimol/B3: 5.08121
Sterimol/B4: 7.42955	Sterimol/L: 15.4685

Surface and Volume Properties
Accessible surface: 582.103	Positive charged surface: 328.594	Negative charged surface: 253.508	Volume: 313.375
Hydrophobic surface: 473.853	Hydrophilic surface: 108.25

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.