MMsINC Database Search


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MMsINC code: MMs01189320

Type: Neutral
Formula: C₂₂H₂₂F₂N₂O₂

SMILES:

Fc1cc(F)ccc1-n1c(cc(C(=O)NCCC)c1C)-c1ccc(OC)cc1

InChI:

InChI=1/C22H22F2N2O2/c1-4-11-25-22(27)18-13-21(15-5-8-17(28-3)9-6-15)26(14(18)2)20-10-7-16(23)12-19(20)24/h5-10,12-13H,4,11H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.547 kcal/mol

Physical Properties
Molecular Weight: 384.426 g/mol	logS: -5.56999	SlogP: 4.87932	Reactive groups: 0

Topological Properties
Globularity: 0.0432459	Sterimol/B1: 3.53142	Sterimol/B2: 3.95531	Sterimol/B3: 5.67152
Sterimol/B4: 7.09853	Sterimol/L: 16.3378

Surface and Volume Properties
Accessible surface: 650.888	Positive charged surface: 403.869	Negative charged surface: 247.02	Volume: 365.75
Hydrophobic surface: 575.207	Hydrophilic surface: 75.681

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.