MMsINC Database Search


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MMsINC code: MMs00285131

Type: Neutral
Formula: C₂₂H₂₂FN

SMILES:

Fc1ccc(cc1)-c1ncc(cc1)-c1ccc(cc1)CCCCC

InChI:

InChI=1/C22H22FN/c1-2-3-4-5-17-6-8-18(9-7-17)20-12-15-22(24-16-20)19-10-13-21(23)14-11-19/h6-16H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7003 kcal/mol

Physical Properties
Molecular Weight: 319.423 g/mol	logS: -7.77808	SlogP: 6.28737	Reactive groups: 0

Topological Properties
Globularity: 0.0235376	Sterimol/B1: 2.44986	Sterimol/B2: 3.74333	Sterimol/B3: 3.7508
Sterimol/B4: 4.33708	Sterimol/L: 21.8774

Surface and Volume Properties
Accessible surface: 623.341	Positive charged surface: 357.671	Negative charged surface: 249.739	Volume: 333.875
Hydrophobic surface: 587.02	Hydrophilic surface: 36.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.