MMsINC Database Search


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MMsINC code: MMs01132783

Type: Neutral
Formula: C₂₂H₂₂F₂N₂O₂

SMILES:

Fc1cc(F)ccc1-n1c(cc(C(=O)NCCCOC)c1C)-c1ccccc1

InChI:

InChI=1/C22H22F2N2O2/c1-15-18(22(27)25-11-6-12-28-2)14-21(16-7-4-3-5-8-16)26(15)20-10-9-17(23)13-19(20)24/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6932 kcal/mol

Physical Properties
Molecular Weight: 384.426 g/mol	logS: -5.33504	SlogP: 4.49722	Reactive groups: 0

Topological Properties
Globularity: 0.0318547	Sterimol/B1: 1.969	Sterimol/B2: 3.60245	Sterimol/B3: 3.90666
Sterimol/B4: 9.65839	Sterimol/L: 19.5482

Surface and Volume Properties
Accessible surface: 661.768	Positive charged surface: 410.573	Negative charged surface: 251.194	Volume: 362.5
Hydrophobic surface: 608.182	Hydrophilic surface: 53.586

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.