MMsINC Database Search


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MMsINC code: MMs01233471

Type: Neutral
Formula: C₂₀H₁₆FN₂+

SMILES:

Fc1ccc(cc1)Cn1c2c([nH+]c1-c1ccccc1)cccc2

InChI:

InChI=1/C20H15FN2/c21-17-12-10-15(11-13-17)14-23-19-9-5-4-8-18(19)22-20(23)16-6-2-1-3-7-16/h1-13H,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0584 kcal/mol

Physical Properties
Molecular Weight: 303.36 g/mol	logS: -6.42274	SlogP: 4.5762	Reactive groups: 0

Topological Properties
Globularity: 0.180924	Sterimol/B1: 2.32	Sterimol/B2: 3.47616	Sterimol/B3: 3.90299
Sterimol/B4: 8.04352	Sterimol/L: 13.5086

Surface and Volume Properties
Accessible surface: 523.474	Positive charged surface: 310.294	Negative charged surface: 213.18	Volume: 301.5
Hydrophobic surface: 480.389	Hydrophilic surface: 43.085

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

MMs01233472
ENAMINE-ZINC00572734