MMsINC Database Search


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MMsINC code: MMs03946898

Type: Neutral
Formula: C₂₁H₁₇ClFN₂O+

SMILES:

Clc1ccc(OCc2[n+](c3c([nH]2)cccc3)Cc2ccc(F)cc2)cc1

InChI:

InChI=1/C21H16ClFN2O/c22-16-7-11-18(12-8-16)26-14-21-24-19-3-1-2-4-20(19)25(21)13-15-5-9-17(23)10-6-15/h1-12H,13-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6033 kcal/mol

Physical Properties
Molecular Weight: 367.831 g/mol	logS: -6.12147	SlogP: 5.408	Reactive groups: 0

Topological Properties
Globularity: 0.0723443	Sterimol/B1: 2.43172	Sterimol/B2: 3.11913	Sterimol/B3: 4.15845
Sterimol/B4: 9.79513	Sterimol/L: 16.885

Surface and Volume Properties
Accessible surface: 609.971	Positive charged surface: 300.393	Negative charged surface: 309.578	Volume: 338
Hydrophobic surface: 549.158	Hydrophilic surface: 60.813

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.