MMsINC Database Search


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MMsINC code: MMs01392393

Type: Neutral
Formula: C₁₆H₁₉FN₂O₂

SMILES:

Fc1ccccc1CN1C(=O)C2(NC1=O)CCCCC2C

InChI:

InChI=1/C16H19FN2O2/c1-11-6-4-5-9-16(11)14(20)19(15(21)18-16)10-12-7-2-3-8-13(12)17/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,18,21)/t11-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7267 kcal/mol

Physical Properties
Molecular Weight: 290.338 g/mol	logS: -3.77028	SlogP: 3.0928	Reactive groups: 0

Topological Properties
Globularity: 0.136045	Sterimol/B1: 2.56261	Sterimol/B2: 3.26764	Sterimol/B3: 4.40802
Sterimol/B4: 5.97607	Sterimol/L: 13.5645

Surface and Volume Properties
Accessible surface: 473.92	Positive charged surface: 304	Negative charged surface: 169.92	Volume: 272.25
Hydrophobic surface: 383.202	Hydrophilic surface: 90.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.