MMsINC Database Search


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MMsINC code: MMs03212431

Type: Neutral
Formula: C₁₇H₁₉FN₂O₂

SMILES:

Fc1ccccc1C(=O)NCC(O)CN(C)c1ccccc1

InChI:

InChI=1/C17H19FN2O2/c1-20(13-7-3-2-4-8-13)12-14(21)11-19-17(22)15-9-5-6-10-16(15)18/h2-10,14,21H,11-12H2,1H3,(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1928 kcal/mol

Physical Properties
Molecular Weight: 302.349 g/mol	logS: -3.3452	SlogP: 2.0528	Reactive groups: 0

Topological Properties
Globularity: 0.0826778	Sterimol/B1: 2.16148	Sterimol/B2: 2.9627	Sterimol/B3: 4.71251
Sterimol/B4: 6.99889	Sterimol/L: 16.9229

Surface and Volume Properties
Accessible surface: 559.365	Positive charged surface: 336.981	Negative charged surface: 222.384	Volume: 293.875
Hydrophobic surface: 480.365	Hydrophilic surface: 79

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.