MMsINC Database Search


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MMsINC code: MMs00422810

Type: Neutral
Formula: C₁₇H₁₅FN₂O

SMILES:

Fc1ccc(cc1)C(=O)NCc1[nH]c2c(cc(cc2)C)c1

InChI:

InChI=1/C17H15FN2O/c1-11-2-7-16-13(8-11)9-15(20-16)10-19-17(21)12-3-5-14(18)6-4-12/h2-9,20H,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4155 kcal/mol

Physical Properties
Molecular Weight: 282.318 g/mol	logS: -4.51063	SlogP: 3.81182	Reactive groups: 0

Topological Properties
Globularity: 0.0607167	Sterimol/B1: 2.75469	Sterimol/B2: 3.51521	Sterimol/B3: 5.13063
Sterimol/B4: 5.29503	Sterimol/L: 17.3163

Surface and Volume Properties
Accessible surface: 542.301	Positive charged surface: 296.215	Negative charged surface: 240.457	Volume: 270.875
Hydrophobic surface: 467.192	Hydrophilic surface: 75.109

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.