MMsINC Database Search


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MMsINC code: MMs01030999

Type: Neutral
Formula: C₂₆H₂₃FN₂O₂

SMILES:

Fc1ccc(cc1)CNCc1c2c(n(Cc3ccc(cc3)C=C)c1C(O)=O)cccc2

InChI:

InChI=1/C26H23FN2O2/c1-2-18-7-9-20(10-8-18)17-29-24-6-4-3-5-22(24)23(25(29)26(30)31)16-28-15-19-11-13-21(27)14-12-19/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)=84.373 kcal/mol

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

Topological Properties
Globularity: 0.0628986	Sterimol/B1: 2.51887	Sterimol/B2: 4.5542	Sterimol/B3: 5.36533
Sterimol/B4: 6.86054	Sterimol/L: 20.5757

Surface and Volume Properties
Accessible surface: 697.629	Positive charged surface: 378.978	Negative charged surface: 314.015	Volume: 405.125
Hydrophobic surface: 562.447	Hydrophilic surface: 135.182

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.