MMsINC Database Search


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MMsINC code: MMs02712120

Type: Neutral
Formula: C₁₇H₁₈F₂N₂O₂

SMILES:

Fc1cc(F)ccc1NC(=O)NC(C)c1ccc(OCC)cc1

InChI:

InChI=1/C17H18F2N2O2/c1-3-23-14-7-4-12(5-8-14)11(2)20-17(22)21-16-9-6-13(18)10-15(16)19/h4-11H,3H2,1-2H3,(H2,20,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1112 kcal/mol

Physical Properties
Molecular Weight: 320.339 g/mol	logS: -4.49085	SlogP: 4.3417	Reactive groups: 0

Topological Properties
Globularity: 0.0469971	Sterimol/B1: 2.73007	Sterimol/B2: 2.88133	Sterimol/B3: 4.60935
Sterimol/B4: 5.63474	Sterimol/L: 19.2447

Surface and Volume Properties
Accessible surface: 579.137	Positive charged surface: 338.989	Negative charged surface: 240.149	Volume: 296.25
Hydrophobic surface: 480.079	Hydrophilic surface: 99.058

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.