MMsINC Database Search


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MMsINC code: MMs00096872

Type: Ionized
Formula: C₁₈H₁₉ClFN₂O+

SMILES:

Clc1cc(ccc1)C[NH+]1CCN(CC1)C(=O)c1ccc(F)cc1

InChI:

InChI=1/C18H18ClFN2O/c19-16-3-1-2-14(12-16)13-21-8-10-22(11-9-21)18(23)15-4-6-17(20)7-5-15/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)=79.5878 kcal/mol

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

Topological Properties
Globularity: 0.0714156	Sterimol/B1: 2.65234	Sterimol/B2: 3.52943	Sterimol/B3: 3.72376
Sterimol/B4: 5.88324	Sterimol/L: 17.6581

Surface and Volume Properties
Accessible surface: 576.899	Positive charged surface: 328.774	Negative charged surface: 248.125	Volume: 314.75
Hydrophobic surface: 525.661	Hydrophilic surface: 51.238

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:

MMs00096871
ASINEX-ZINC00239707