MMsINC Database Search


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MMsINC code: MMs01855306

Type: Neutral
Formula: C₂₂H₂₂FN₂O+

SMILES:

Fc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C22H22FN2O/c1-2-16-5-7-18(8-6-16)21(26)15-24-14-20(25-13-3-4-22(24)25)17-9-11-19(23)12-10-17/h5-12,14H,2-4,13,15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.115 kcal/mol

Physical Properties
Molecular Weight: 349.429 g/mol	logS: -5.74874	SlogP: 4.50594	Reactive groups: 0

Topological Properties
Globularity: 0.0420732	Sterimol/B1: 3.56236	Sterimol/B2: 3.76995	Sterimol/B3: 4.19661
Sterimol/B4: 7.43312	Sterimol/L: 19.1807

Surface and Volume Properties
Accessible surface: 630.502	Positive charged surface: 400.068	Negative charged surface: 230.433	Volume: 347.875
Hydrophobic surface: 550.345	Hydrophilic surface: 80.157

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

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: no related molecules available.