MMsINC Database Search


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MMsINC code: MMs00310212

Type: Neutral
Formula: C₁₉H₂₁F₃N₂O₂

SMILES:

FC(F)(F)C(=O)c1c2c(n(CC(=O)NC3CCCCC3)c1C)cccc2

InChI:

InChI=1/C19H21F3N2O2/c1-12-17(18(26)19(20,21)22)14-9-5-6-10-15(14)24(12)11-16(25)23-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4268 kcal/mol

Physical Properties
Molecular Weight: 366.383 g/mol	logS: -4.91379	SlogP: 4.82992	Reactive groups: 0

Topological Properties
Globularity: 0.0782513	Sterimol/B1: 2.11802	Sterimol/B2: 3.32538	Sterimol/B3: 4.30145
Sterimol/B4: 8.51105	Sterimol/L: 16.2081

Surface and Volume Properties
Accessible surface: 584.642	Positive charged surface: 329.407	Negative charged surface: 249.95	Volume: 328.25
Hydrophobic surface: 429.97	Hydrophilic surface: 154.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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.