MMsINC Database Search


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MMsINC code: MMs01853508

Type: Neutral
Formula: C₂₀H₁₈FN₂O+

SMILES:

Fc1ccc(cc1)C(=O)C[n+]1cc(n2CCCc12)-c1ccccc1

InChI:

InChI=1/C20H18FN2O/c21-17-10-8-16(9-11-17)19(24)14-22-13-18(15-5-2-1-3-6-15)23-12-4-7-20(22)23/h1-3,5-6,8-11,13H,4,7,12,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1339 kcal/mol

Physical Properties
Molecular Weight: 321.375 g/mol	logS: -4.7596	SlogP: 3.94357	Reactive groups: 0

Topological Properties
Globularity: 0.0603977	Sterimol/B1: 3.30469	Sterimol/B2: 3.66048	Sterimol/B3: 3.69092
Sterimol/B4: 7.98328	Sterimol/L: 17.5242

Surface and Volume Properties
Accessible surface: 574.335	Positive charged surface: 344.93	Negative charged surface: 229.405	Volume: 312.625
Hydrophobic surface: 516.586	Hydrophilic surface: 57.749

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.