MMsINC Database Search


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MMsINC code: MMs00680049

Type: Neutral
Formula: C₂₂H₂₄F₂N₂O₂

SMILES:

Fc1cc(C(=O)CCC)c(cc1N1CCN(CC1)C(=O)c1ccc(F)cc1)C

InChI:

InChI=1/C22H24F2N2O2/c1-3-4-21(27)18-14-19(24)20(13-15(18)2)25-9-11-26(12-10-25)22(28)16-5-7-17(23)8-6-16/h5-8,13-14H,3-4,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.544 kcal/mol

Physical Properties
Molecular Weight: 386.442 g/mol	logS: -5.38875	SlogP: 4.21842	Reactive groups: 0

Topological Properties
Globularity: 0.0742604	Sterimol/B1: 3.472	Sterimol/B2: 4.25932	Sterimol/B3: 4.66192
Sterimol/B4: 5.22166	Sterimol/L: 19.8481

Surface and Volume Properties
Accessible surface: 653.746	Positive charged surface: 414.523	Negative charged surface: 239.223	Volume: 364.875
Hydrophobic surface: 567.095	Hydrophilic surface: 86.651

Pharmacophoric Properties
Hydrogen bond donors: 0	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.