MMsINC Database Search


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MMsINC code: MMs01721126

Type: Neutral
Formula: C₂₂H₂₁FN₂O₂

SMILES:

Fc1ccccc1C(=O)NC(C(C)C)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H21FN2O2/c1-14(2)20(25-21(26)17-11-5-6-12-18(17)23)22(27)24-19-13-7-9-15-8-3-4-10-16(15)19/h3-14,20H,1-2H3,(H,24,27)(H,25,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.329 kcal/mol

Physical Properties
Molecular Weight: 364.42 g/mol	logS: -6.43105	SlogP: 4.372	Reactive groups: 0

Topological Properties
Globularity: 0.0533867	Sterimol/B1: 2.27481	Sterimol/B2: 3.8584	Sterimol/B3: 3.88515
Sterimol/B4: 8.35453	Sterimol/L: 18.276

Surface and Volume Properties
Accessible surface: 625.798	Positive charged surface: 335.525	Negative charged surface: 277.278	Volume: 350.125
Hydrophobic surface: 545.2	Hydrophilic surface: 80.598

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.