MMsINC Database Search


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MMsINC code: MMs02002023

Type: Neutral
Formula: C₂₂H₁₉FN₃O₂+

SMILES:

Fc1ccc(cc1)-c1[nH]c2[n+](cccc2)c1NC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C22H18FN3O2/c1-28-18-11-5-15(6-12-18)14-20(27)25-22-21(16-7-9-17(23)10-8-16)24-19-4-2-3-13-26(19)22/h2-13H,14H2,1H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.073 kcal/mol

Physical Properties
Molecular Weight: 376.411 g/mol	logS: -6.66616	SlogP: 3.74927	Reactive groups: 0

Topological Properties
Globularity: 0.0804589	Sterimol/B1: 2.28085	Sterimol/B2: 5.6571	Sterimol/B3: 6.51461
Sterimol/B4: 7.53888	Sterimol/L: 16.2354

Surface and Volume Properties
Accessible surface: 641.451	Positive charged surface: 401.856	Negative charged surface: 239.594	Volume: 355.625
Hydrophobic surface: 545.601	Hydrophilic surface: 95.85

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.