MMsINC Database Search


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MMsINC code: MMs00655084

Type: Neutral
Formula: C₁₈H₁₉FN₂O₂

SMILES:

Fc1ccc(cc1)CC(=O)Nc1ccccc1C(=O)NC(C)C

InChI:

InChI=1/C18H19FN2O2/c1-12(2)20-18(23)15-5-3-4-6-16(15)21-17(22)11-13-7-9-14(19)10-8-13/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4678 kcal/mol

Physical Properties
Molecular Weight: 314.36 g/mol	logS: -4.51187	SlogP: 3.14507	Reactive groups: 0

Topological Properties
Globularity: 0.0656593	Sterimol/B1: 2.56692	Sterimol/B2: 2.65308	Sterimol/B3: 4.63362
Sterimol/B4: 7.69883	Sterimol/L: 16.8885

Surface and Volume Properties
Accessible surface: 588.061	Positive charged surface: 350.59	Negative charged surface: 237.471	Volume: 304.375
Hydrophobic surface: 490.078	Hydrophilic surface: 97.983

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.