MMsINC Database Search


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MMsINC code: MMs01124819

Type: Neutral
Formula: C₂₂H₂₀F₂N₄O₂

SMILES:

Fc1ccc(cc1)CN(C(=O)c1ncc(nc1)C)CCC(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C22H20F2N4O2/c1-15-12-26-20(13-25-15)22(30)28(14-16-2-4-17(23)5-3-16)11-10-21(29)27-19-8-6-18(24)7-9-19/h2-9,12-13H,10-11,14H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.106 kcal/mol

Physical Properties
Molecular Weight: 410.424 g/mol	logS: -3.61126	SlogP: 4.00082	Reactive groups: 0

Topological Properties
Globularity: 0.0979276	Sterimol/B1: 2.43458	Sterimol/B2: 2.62327	Sterimol/B3: 5.08433
Sterimol/B4: 10.1558	Sterimol/L: 17.4629

Surface and Volume Properties
Accessible surface: 674.286	Positive charged surface: 401.79	Negative charged surface: 272.497	Volume: 374.875
Hydrophobic surface: 593.115	Hydrophilic surface: 81.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.