MMsINC Database Search


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MMsINC code: MMs00600748

Type: Neutral
Formula: C₁₆H₁₆FN₂+

SMILES:

Fc1cc(ccc1)C[n+]1c2n(cc1C)C=CC(=C2)C

InChI:

InChI=1/C16H16FN2/c1-12-6-7-18-10-13(2)19(16(18)8-12)11-14-4-3-5-15(17)9-14/h3-10H,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7308 kcal/mol

Physical Properties
Molecular Weight: 255.316 g/mol	logS: -3.19201	SlogP: 3.42542	Reactive groups: 0

Topological Properties
Globularity: 0.120832	Sterimol/B1: 3.28117	Sterimol/B2: 3.33406	Sterimol/B3: 3.44299
Sterimol/B4: 7.4803	Sterimol/L: 12.9122

Surface and Volume Properties
Accessible surface: 474.652	Positive charged surface: 303.642	Negative charged surface: 171.01	Volume: 260.625
Hydrophobic surface: 421.065	Hydrophilic surface: 53.587

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: no related molecules available.