MMsINC Database Search


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MMsINC code: MMs00698433

Type: Neutral
Formula: C₂₀H₂₂F₂N₂O₂

SMILES:

Fc1cc(NC(=O)CCCCC(=O)Nc2cc(F)c(cc2)C)ccc1C

InChI:

InChI=1/C20H22F2N2O2/c1-13-7-9-15(11-17(13)21)23-19(25)5-3-4-6-20(26)24-16-10-8-14(2)18(22)12-16/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4067 kcal/mol

Physical Properties
Molecular Weight: 360.404 g/mol	logS: -4.66168	SlogP: 4.71924	Reactive groups: 0

Topological Properties
Globularity: 0.0152222	Sterimol/B1: 2.62064	Sterimol/B2: 2.92661	Sterimol/B3: 3.0751
Sterimol/B4: 4.53697	Sterimol/L: 22.9789

Surface and Volume Properties
Accessible surface: 666.227	Positive charged surface: 411.496	Negative charged surface: 254.731	Volume: 345.625
Hydrophobic surface: 582.812	Hydrophilic surface: 83.415

Pharmacophoric Properties
Hydrogen bond donors: 2	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.