MMsINC Database Search


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MMsINC code: MMs01900554

Type: Neutral
Formula: C₂₁H₂₁F₂N₂O+

SMILES:

FC(F)Oc1ccc(-[n+]2cc(n3CCCCCc23)-c2ccccc2)cc1

InChI:

InChI=1/C21H21F2N2O/c22-21(23)26-18-12-10-17(11-13-18)25-15-19(16-7-3-1-4-8-16)24-14-6-2-5-9-20(24)25/h1,3-4,7-8,10-13,15,21H,2,5-6,9,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.188 kcal/mol

Physical Properties
Molecular Weight: 355.408 g/mol	logS: -4.72702	SlogP: 5.44587	Reactive groups: 0

Topological Properties
Globularity: 0.0575707	Sterimol/B1: 3.08013	Sterimol/B2: 3.26976	Sterimol/B3: 3.71613
Sterimol/B4: 8.61986	Sterimol/L: 17.2691

Surface and Volume Properties
Accessible surface: 586.92	Positive charged surface: 354.641	Negative charged surface: 232.279	Volume: 333.75
Hydrophobic surface: 474.421	Hydrophilic surface: 112.499

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.