MMsINC Database Search


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MMsINC code: MMs01024667

Type: Neutral
Formula: C₂₆H₂₃FN₂O₂

SMILES:

Fc1ccccc1CNCc1c2c(n(Cc3ccc(cc3)C=C)c1C(O)=O)cccc2

InChI:

InChI=1/C26H23FN2O2/c1-2-18-11-13-19(14-12-18)17-29-24-10-6-4-8-21(24)22(25(29)26(30)31)16-28-15-20-7-3-5-9-23(20)27/h2-14,28H,1,15-17H2,(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8842 kcal/mol

Physical Properties
Molecular Weight: 414.48 g/mol	logS: -6.35908	SlogP: 6.2589	Reactive groups: 0

Topological Properties
Globularity: 0.0615712	Sterimol/B1: 2.5249	Sterimol/B2: 4.4644	Sterimol/B3: 5.34053
Sterimol/B4: 6.89165	Sterimol/L: 20.3347

Surface and Volume Properties
Accessible surface: 692.272	Positive charged surface: 378.542	Negative charged surface: 309.095	Volume: 404.875
Hydrophobic surface: 557.201	Hydrophilic surface: 135.071

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

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Ions/Tautomers related molecules: no related molecules available.