MMsINC Database Search


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MMsINC code: MMs00104561

Type: Ionized
Formula: C₁₈H₁₉F₂N₂O+

SMILES:

Fc1ccccc1C[NH+]1CCN(CC1)C(=O)c1cc(F)ccc1

InChI:

InChI=1/C18H18F2N2O/c19-16-6-3-5-14(12-16)18(23)22-10-8-21(9-11-22)13-15-4-1-2-7-17(15)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)=71.0833 kcal/mol

Physical Properties
Molecular Weight: 317.359 g/mol	logS: -3.80522	SlogP: 1.7721	Reactive groups: 0

Topological Properties
Globularity: 0.068169	Sterimol/B1: 2.58939	Sterimol/B2: 3.12074	Sterimol/B3: 3.99334
Sterimol/B4: 5.31747	Sterimol/L: 17.3964

Surface and Volume Properties
Accessible surface: 554.034	Positive charged surface: 336.442	Negative charged surface: 217.592	Volume: 302.875
Hydrophobic surface: 501.417	Hydrophilic surface: 52.617

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

search links for this molecule:

Parent related molecule:

MMs00104560
ASINEX-ZINC00271112