MMsINC Database Search


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MMsINC code: MMs00967848

Type: Neutral
Formula: C₂₁H₂₂FN₃O₂

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)N(CCC)c1cc(ccc1)C

InChI:

InChI=1/C21H22FN3O2/c1-3-13-25(16-8-6-7-15(2)14-16)20(26)12-11-19-23-21(24-27-19)17-9-4-5-10-18(17)22/h4-10,14H,3,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9649 kcal/mol

Physical Properties
Molecular Weight: 367.424 g/mol	logS: -6.289	SlogP: 4.55989	Reactive groups: 0

Topological Properties
Globularity: 0.0938061	Sterimol/B1: 2.11531	Sterimol/B2: 3.42403	Sterimol/B3: 5.20757
Sterimol/B4: 8.05853	Sterimol/L: 19.2975

Surface and Volume Properties
Accessible surface: 671.868	Positive charged surface: 400.664	Negative charged surface: 271.204	Volume: 356.125
Hydrophobic surface: 576.931	Hydrophilic surface: 94.937

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.