MMsINC Database Search


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MMsINC code: MMs01145202

Type: Neutral
Formula: C₂₃H₂₆FN₃O₂

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NCCCCCC)-c1ccc(OC)cc1

InChI:

InChI=1/C23H26FN3O2/c1-3-4-5-8-15-25-23(28)22-16-21(19-9-6-7-10-20(19)24)26-27(22)17-11-13-18(29-2)14-12-17/h6-7,9-14,16H,3-5,8,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0519 kcal/mol

Physical Properties
Molecular Weight: 395.478 g/mol	logS: -6.65302	SlogP: 4.9971	Reactive groups: 0

Topological Properties
Globularity: 0.0197942	Sterimol/B1: 2.84984	Sterimol/B2: 3.30028	Sterimol/B3: 8.31077
Sterimol/B4: 8.45483	Sterimol/L: 18.6908

Surface and Volume Properties
Accessible surface: 728.946	Positive charged surface: 487.963	Negative charged surface: 240.983	Volume: 391.125
Hydrophobic surface: 647.353	Hydrophilic surface: 81.593

Pharmacophoric Properties
Hydrogen bond donors: 1	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.