MMsINC Database Search


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MMsINC code: MMs01030943

Type: Neutral
Formula: C₂₅H₂₃FN₂O₃

SMILES:

Fc1ccccc1Cn1c2c(cccc2)c(CNCc2ccc(OC)cc2)c1C(O)=O

InChI:

InChI=1/C25H23FN2O3/c1-31-19-12-10-17(11-13-19)14-27-15-21-20-7-3-5-9-23(20)28(24(21)25(29)30)16-18-6-2-4-8-22(18)26/h2-13,27H,14-16H2,1H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5267 kcal/mol

Physical Properties
Molecular Weight: 418.468 g/mol	logS: -5.31277	SlogP: 5.6245	Reactive groups: 0

Topological Properties
Globularity: 0.0621174	Sterimol/B1: 2.5289	Sterimol/B2: 5.40219	Sterimol/B3: 5.48186
Sterimol/B4: 5.97785	Sterimol/L: 20.0796

Surface and Volume Properties
Accessible surface: 694.475	Positive charged surface: 432.081	Negative charged surface: 257.777	Volume: 398.5
Hydrophobic surface: 585.943	Hydrophilic surface: 108.532

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.