MMsINC Database Search


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MMsINC code: MMs01751142

Type: Neutral
Formula: C₁₉H₁₇ClFN₂+

SMILES:

Clc1ccccc1C[n+]1cc(n2CCCc12)-c1ccc(F)cc1

InChI:

InChI=1/C19H17ClFN2/c20-17-5-2-1-4-15(17)12-22-13-18(23-11-3-6-19(22)23)14-7-9-16(21)10-8-14/h1-2,4-5,7-10,13H,3,6,11-12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7329 kcal/mol

Physical Properties
Molecular Weight: 327.81 g/mol	logS: -5.16254	SlogP: 4.76237	Reactive groups: 0

Topological Properties
Globularity: 0.0995558	Sterimol/B1: 2.78324	Sterimol/B2: 4.81335	Sterimol/B3: 5.03855
Sterimol/B4: 6.07038	Sterimol/L: 14.8621

Surface and Volume Properties
Accessible surface: 543.403	Positive charged surface: 310.674	Negative charged surface: 232.729	Volume: 307.5
Hydrophobic surface: 505.441	Hydrophilic surface: 37.962

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.