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MMsINC code: MMs00440603

Type: Neutral
Formula: C₂₁H₂₅FN+

SMILES:

Fc1ccccc1C[NH+]1C2CC(CC1CC2)c1ccc(cc1)C

InChI:

InChI=1/C21H24FN/c1-15-6-8-16(9-7-15)18-12-19-10-11-20(13-18)23(19)14-17-4-2-3-5-21(17)22/h2-9,18-20H,10-14H2,1H3/p+1/t18-,19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7517 kcal/mol

Physical Properties
Molecular Weight: 310.436 g/mol	logS: -4.80953	SlogP: 3.89402	Reactive groups: 0

Topological Properties
Globularity: 0.0748445	Sterimol/B1: 3.56554	Sterimol/B2: 3.62737	Sterimol/B3: 3.77879
Sterimol/B4: 6.95537	Sterimol/L: 16.8729

Surface and Volume Properties
Accessible surface: 567.945	Positive charged surface: 369.552	Negative charged surface: 198.393	Volume: 326.625
Hydrophobic surface: 562.017	Hydrophilic surface: 5.928

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00440604
ASINEX-ZINC05059307