MMsINC Database Search


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MMsINC code: MMs00600573

Type: Neutral
Formula: C₂₁H₂₀FNO₂

SMILES:

Fc1cc(NCc2cc(OCc3ccccc3)c(OC)cc2)ccc1

InChI:

InChI=1/C21H20FNO2/c1-24-20-11-10-17(14-23-19-9-5-8-18(22)13-19)12-21(20)25-15-16-6-3-2-4-7-16/h2-13,23H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.195 kcal/mol

Physical Properties
Molecular Weight: 337.394 g/mol	logS: -5.11288	SlogP: 5.5582	Reactive groups: 0

Topological Properties
Globularity: 0.0798152	Sterimol/B1: 1.969	Sterimol/B2: 3.35412	Sterimol/B3: 4.22555
Sterimol/B4: 9.36864	Sterimol/L: 17.7878

Surface and Volume Properties
Accessible surface: 640.839	Positive charged surface: 393.557	Negative charged surface: 247.281	Volume: 333.875
Hydrophobic surface: 605.227	Hydrophilic surface: 35.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.