MMsINC Database Search


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MMsINC code: MMs00096868

Type: Ionized
Formula: C₁₈H₁₉ClFN₂O+

SMILES:

Clc1cc(ccc1)C[NH+]1CCN(CC1)C(=O)c1ccccc1F

InChI:

InChI=1/C18H18ClFN2O/c19-15-5-3-4-14(12-15)13-21-8-10-22(11-9-21)18(23)16-6-1-2-7-17(16)20/h1-7,12H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5167 kcal/mol

Physical Properties
Molecular Weight: 333.814 g/mol	logS: -4.24453	SlogP: 2.2864	Reactive groups: 0

Topological Properties
Globularity: 0.0770934	Sterimol/B1: 3.22456	Sterimol/B2: 3.95797	Sterimol/B3: 4.09275
Sterimol/B4: 4.92839	Sterimol/L: 17.2213

Surface and Volume Properties
Accessible surface: 571.302	Positive charged surface: 329.465	Negative charged surface: 241.837	Volume: 315.5
Hydrophobic surface: 516.826	Hydrophilic surface: 54.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00096867
ASINEX-ZINC00239701