MMsINC Database Search


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MMsINC code: MMs00238735

Type: Neutral
Formula: C₁₉H₁₇F₂NO₂

SMILES:

Fc1cc(ccc1)C(=O)N1CCC(CC1)C(=O)c1ccc(F)cc1

InChI:

InChI=1/C19H17F2NO2/c20-16-6-4-13(5-7-16)18(23)14-8-10-22(11-9-14)19(24)15-2-1-3-17(21)12-15/h1-7,12,14H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0358 kcal/mol

Physical Properties
Molecular Weight: 329.346 g/mol	logS: -4.42309	SlogP: 3.6999	Reactive groups: 0

Topological Properties
Globularity: 0.0750319	Sterimol/B1: 2.77856	Sterimol/B2: 3.18085	Sterimol/B3: 4.865
Sterimol/B4: 5.11504	Sterimol/L: 17.3807

Surface and Volume Properties
Accessible surface: 552.691	Positive charged surface: 293.952	Negative charged surface: 258.739	Volume: 300.25
Hydrophobic surface: 491.781	Hydrophilic surface: 60.91

Pharmacophoric Properties
Hydrogen bond donors: 0	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.